benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C172H254N22O38 — CID 158129798

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)NC(C)C)CC1CCNC1=O.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)OC(C)c1ccccc1)CC1CCNC1=O.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)OCC1CC1)CC1CCNC1=O.CCOC(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)N1CCCCC(NC(=O)OCc2ccccc2)C1=O.CON(C)C(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
InChIInChI=1S/C39H54N4O8.C35H52N4O8.C34H53N5O7.C33H51N5O8.C31H44N4O7/c1-25(2)22-32(42-37(47)34(27(4)51-39(5,6)7)43-38(48)49-24-28-14-10-8-11-15-28)36(46)41-31(23-30-20-21-40-35(30)45)18-19-33(44)50-26(3)29-16-12-9-13-17-29;1-22(2)18-28(32(42)37-27(19-26-16-17-36-31(26)41)14-15-29(40)45-20-25-12-13-25)38-33(43)30(23(3)47-35(4,5)6)39-34(44)46-21-24-10-8-7-9-11-24;1-21(2)18-27(31(42)37-26(14-15-28(40)36-22(3)4)19-25-16-17-35-30(25)41)38-32(43)29(23(5)46-34(6,7)8)39-33(44)45-20-24-12-10-9-11-13-24;1-21(2)18-26(30(41)35-25(14-15-27(39)38(7)44-8)19-24-16-17-34-29(24)40)36-31(42)28(22(3)46-33(4,5)6)37-32(43)45-20-23-12-10-9-11-13-23;1-4-41-27(36)14-13-24(19-23-15-16-32-28(23)37)33-29(38)26(18-21(2)3)35-17-9-8-12-25(30(35)39)34-31(40)42-20-22-10-6-5-7-11-22/h8-19,25-27,30-32,34H,20-24H2,1-7H3,(H,40,45)(H,41,46)(H,42,47)(H,43,48);7-11,14-15,22-23,25-28,30H,12-13,16-21H2,1-6H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44);9-15,21-23,25-27,29H,16-20H2,1-8H3,(H,35,41)(H,36,40)(H,37,42)(H,38,43)(H,39,44);9-15,21-22,24-26,28H,16-20H2,1-8H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43);5-7,10-11,13-14,21,23-26H,4,8-9,12,15-20H2,1-3H3,(H,32,37)(H,33,38)(H,34,40)/b19-18+;3*15-14+;14-13+/t26?,27?,30?,31-,32+,34+;23?,26?,27-,28+,30+;23?,25?,26-,27+,29+;22?,24?,25-,26+,28+;23?,24-,25?,26+/m11111/s1
InChIKeyFSQBEWDHCKLIAY-KLGPJNQXSA-N
MW3238.04 g/mol
LogP16.97
Rot. Bonds79

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 158129798) has the molecular formula C172H254N22O38 and a molecular weight of 3238.04 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
PubChem CID158129798
Molecular FormulaC172H254N22O38
Molecular Weight3238.04 g/mol
Exact Mass3235.86
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)NC(C)C)CC1CCNC1=O.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)OC(C)c1ccccc1)CC1CCNC1=O.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)OCC1CC1)CC1CCNC1=O.CCOC(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)N1CCCCC(NC(=O)OCc2ccccc2)C1=O.CON(C)C(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
InChIInChI=1S/C39H54N4O8.C35H52N4O8.C34H53N5O7.C33H51N5O8.C31H44N4O7/c1-25(2)22-32(42-37(47)34(27(4)51-39(5,6)7)43-38(48)49-24-28-14-10-8-11-15-28)36(46)41-31(23-30-20-21-40-35(30)45)18-19-33(44)50-26(3)29-16-12-9-13-17-29;1-22(2)18-28(32(42)37-27(19-26-16-17-36-31(26)41)14-15-29(40)45-20-25-12-13-25)38-33(43)30(23(3)47-35(4,5)6)39-34(44)46-21-24-10-8-7-9-11-24;1-21(2)18-27(31(42)37-26(14-15-28(40)36-22(3)4)19-25-16-17-35-30(25)41)38-32(43)29(23(5)46-34(6,7)8)39-33(44)45-20-24-12-10-9-11-13-24;1-21(2)18-26(30(41)35-25(14-15-27(39)38(7)44-8)19-24-16-17-34-29(24)40)36-31(42)28(22(3)46-33(4,5)6)37-32(43)45-20-23-12-10-9-11-13-23;1-4-41-27(36)14-13-24(19-23-15-16-32-28(23)37)33-29(38)26(18-21(2)3)35-17-9-8-12-25(30(35)39)34-31(40)42-20-22-10-6-5-7-11-22/h8-19,25-27,30-32,34H,20-24H2,1-7H3,(H,40,45)(H,41,46)(H,42,47)(H,43,48);7-11,14-15,22-23,25-28,30H,12-13,16-21H2,1-6H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44);9-15,21-23,25-27,29H,16-20H2,1-8H3,(H,35,41)(H,36,40)(H,37,42)(H,38,43)(H,39,44);9-15,21-22,24-26,28H,16-20H2,1-8H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43);5-7,10-11,13-14,21,23-26H,4,8-9,12,15-20H2,1-3H3,(H,32,37)(H,33,38)(H,34,40)/b19-18+;3*15-14+;14-13+/t26?,27?,30?,31-,32+,34+;23?,26?,27-,28+,30+;23?,25?,26-,27+,29+;22?,24?,25-,26+,28+;23?,24-,25?,26+/m11111/s1
InChIKeyFSQBEWDHCKLIAY-KLGPJNQXSA-N
XLogP16.97
TPSA793.82 Ų
H-Bond Donors20
H-Bond Acceptors38
Rotatable Bonds79
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003238.04
LogP ≤ 516.97
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 158129798) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)NC(C)C)CC1CCNC1=O.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)OC(C)c1ccccc1)CC1CCNC1=O.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)OCC1CC1)CC1CCNC1=O.CCOC(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)N1CCCCC(NC(=O)OCc2ccccc2)C1=O.CON(C)C(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The InChIKey is FSQBEWDHCKLIAY-KLGPJNQXSA-N. The full InChI is InChI=1S/C39H54N4O8.C35H52N4O8.C34H53N5O7.C33H51N5O8.C31H44N4O7/c1-25(2)22-32(42-37(47)34(27(4)51-39(5,6)7)43-38(48)49-24-28-14-10-8-11-15-28)36(46)41-31(23-30-20-21-40-35(30)45)18-19-33(44)50-26(3)29-16-12-9-13-17-29;1-22(2)18-28(32(42)37-27(19-26-16-17-36-31(26)41)14-15-29(40)45-20-25-12-13-25)38-33(43)30(23(3)47-35(4,5)6)39-34(44)46-21-24-10-8-7-9-11-24;1-21(2)18-27(31(42)37-26(14-15-28(40)36-22(3)4)19-25-16-17-35-30(25)41)38-32(43)29(23(5)46-34(6,7)8)39-33(44)45-20-24-12-10-9-11-13-24;1-21(2)18-26(30(41)35-25(14-15-27(39)38(7)44-8)19-24-16-17-34-29(24)40)36-31(42)28(22(3)46-33(4,5)6)37-32(43)45-20-23-12-10-9-11-13-23;1-4-41-27(36)14-13-24(19-23-15-16-32-28(23)37)33-29(38)26(18-21(2)3)35-17-9-8-12-25(30(35)39)34-31(40)42-20-22-10-6-5-7-11-22/h8-19,25-27,30-32,34H,20-24H2,1-7H3,(H,40,45)(H,41,46)(H,42,47)(H,43,48);7-11,14-15,22-23,25-28,30H,12-13,16-21H2,1-6H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44);9-15,21-23,25-27,29H,16-20H2,1-8H3,(H,35,41)(H,36,40)(H,37,42)(H,38,43)(H,39,44);9-15,21-22,24-26,28H,16-20H2,1-8H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43);5-7,10-11,13-14,21,23-26H,4,8-9,12,15-20H2,1-3H3,(H,32,37)(H,33,38)(H,34,40)/b19-18+;3*15-14+;14-13+/t26?,27?,30?,31-,32+,34+;23?,26?,27-,28+,30+;23?,25?,26-,27+,29+;22?,24?,25-,26+,28+;23?,24-,25?,26+/m11111/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 3238.04 g/mol, XLogP of 16.97, 79 rotatable bonds, 20 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-[methoxy(methyl)amino]-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)-5-(propan-2-ylamino)pent-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-4-methyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 158129798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).