benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C140H211N17O31 — CID 158010995

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESC=C(C)C(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C.CC(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)OC(C)(C)C.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)C1CC1)C[C@@H]1CCNC1=O.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(C)OC(C)(C)C
InChIInChI=1S/C37H57N5O8.C35H54N4O9.2C34H50N4O7/c1-22(2)19-29(33(45)39-28(16-15-24(5)43)20-27-17-18-38-32(27)44)40-35(47)31(25(6)50-37(7,8)9)41-34(46)30(23(3)4)42-36(48)49-21-26-13-11-10-12-14-26;1-10-45-27(40)17-16-26(20-25-18-19-36-30(25)41)37-31(42)28(22(2)47-34(4,5)6)38-32(43)29(23(3)48-35(7,8)9)39-33(44)46-21-24-14-12-11-13-15-24;1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23;1-21(2)18-27(31(41)36-26(14-15-28(39)22(3)4)19-25-16-17-35-30(25)40)37-32(42)29(23(5)45-34(6,7)8)38-33(43)44-20-24-12-10-9-11-13-24/h10-16,22-23,25,27-31H,17-21H2,1-9H3,(H,38,44)(H,39,45)(H,40,47)(H,41,46)(H,42,48);11-17,22-23,25-26,28-29H,10,18-21H2,1-9H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44);7-11,14-15,21-22,24-27,29H,12-13,16-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43);9-15,21,23,25-27,29H,3,16-20H2,1-2,4-8H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/b16-15+;17-16+;2*15-14+/t25?,27?,28-,29+,30+,31+;22?,23?,25-,26+,28-,29-;22?,25-,26+,27-,29-;23?,25-,26+,27-,29-/m1000/s1
InChIKeyFEWNXAPMVQROEH-FTJMASGESA-N
MW2628.32 g/mol
LogP13.91
Rot. Bonds66

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 158010995) has the molecular formula C140H211N17O31 and a molecular weight of 2628.32 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID158010995
Molecular FormulaC140H211N17O31
Molecular Weight2628.32 g/mol
Exact Mass2626.55
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESC=C(C)C(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C.CC(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)OC(C)(C)C.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)C1CC1)C[C@@H]1CCNC1=O.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(C)OC(C)(C)C
InChIInChI=1S/C37H57N5O8.C35H54N4O9.2C34H50N4O7/c1-22(2)19-29(33(45)39-28(16-15-24(5)43)20-27-17-18-38-32(27)44)40-35(47)31(25(6)50-37(7,8)9)41-34(46)30(23(3)4)42-36(48)49-21-26-13-11-10-12-14-26;1-10-45-27(40)17-16-26(20-25-18-19-36-30(25)41)37-31(42)28(22(2)47-34(4,5)6)38-32(43)29(23(3)48-35(7,8)9)39-33(44)46-21-24-14-12-11-13-15-24;1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23;1-21(2)18-27(31(41)36-26(14-15-28(39)22(3)4)19-25-16-17-35-30(25)40)37-32(42)29(23(5)45-34(6,7)8)38-33(43)44-20-24-12-10-9-11-13-24/h10-16,22-23,25,27-31H,17-21H2,1-9H3,(H,38,44)(H,39,45)(H,40,47)(H,41,46)(H,42,48);11-17,22-23,25-26,28-29H,10,18-21H2,1-9H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44);7-11,14-15,21-22,24-27,29H,12-13,16-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43);9-15,21,23,25-27,29H,3,16-20H2,1-2,4-8H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/b16-15+;17-16+;2*15-14+/t25?,27?,28-,29+,30+,31+;22?,23?,25-,26+,28-,29-;22?,25-,26+,27-,29-;23?,25-,26+,27-,29-/m1000/s1
InChIKeyFEWNXAPMVQROEH-FTJMASGESA-N
XLogP13.91
TPSA655.28 Ų
H-Bond Donors17
H-Bond Acceptors31
Rotatable Bonds66
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002628.32
LogP ≤ 513.91
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-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-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 158010995) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is C=C(C)C(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C.CC(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)OC(C)(C)C.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)C1CC1)C[C@@H]1CCNC1=O.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(C)OC(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is FEWNXAPMVQROEH-FTJMASGESA-N. The full InChI is InChI=1S/C37H57N5O8.C35H54N4O9.2C34H50N4O7/c1-22(2)19-29(33(45)39-28(16-15-24(5)43)20-27-17-18-38-32(27)44)40-35(47)31(25(6)50-37(7,8)9)41-34(46)30(23(3)4)42-36(48)49-21-26-13-11-10-12-14-26;1-10-45-27(40)17-16-26(20-25-18-19-36-30(25)41)37-31(42)28(22(2)47-34(4,5)6)38-32(43)29(23(3)48-35(7,8)9)39-33(44)46-21-24-14-12-11-13-15-24;1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23;1-21(2)18-27(31(41)36-26(14-15-28(39)22(3)4)19-25-16-17-35-30(25)40)37-32(42)29(23(5)45-34(6,7)8)38-33(43)44-20-24-12-10-9-11-13-24/h10-16,22-23,25,27-31H,17-21H2,1-9H3,(H,38,44)(H,39,45)(H,40,47)(H,41,46)(H,42,48);11-17,22-23,25-26,28-29H,10,18-21H2,1-9H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44);7-11,14-15,21-22,24-27,29H,12-13,16-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43);9-15,21,23,25-27,29H,3,16-20H2,1-2,4-8H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/b16-15+;17-16+;2*15-14+/t25?,27?,28-,29+,30+,31+;22?,23?,25-,26+,28-,29-;22?,25-,26+,27-,29-;23?,25-,26+,27-,29-/m1000/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 2628.32 g/mol, XLogP of 13.91, 66 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,2S)-5-cyclopropyl-5-oxo-1-[(3S)-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)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-1-(2-oxopyrrolidin-3-yl)hex-3-en-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S,3E)-6-methyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hepta-3,6-dien-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;ethyl (E,4S)-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 158010995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).