benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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

C134H200N16O32 — CID 157110399

IUPACbenzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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
SMILESC=CCOC(=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.CC(C)COC(=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.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C1\CCOC1=O)C[C@@H]1CCNC1=O.COC(=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/C35H54N4O8.C34H50N4O8.C33H48N4O8.C32H48N4O8/c1-22(2)18-28(32(42)37-27(19-26-16-17-36-31(26)41)14-15-29(40)45-20-23(3)4)38-33(43)30(24(5)47-35(6,7)8)39-34(44)46-21-25-12-10-9-11-13-25;1-8-18-44-28(39)15-14-26(20-25-16-17-35-30(25)40)36-31(41)27(19-22(2)3)37-32(42)29(23(4)46-34(5,6)7)38-33(43)45-21-24-12-10-9-11-13-24;1-20(2)16-26(29(39)35-25(17-23-12-14-34-28(23)38)18-24-13-15-43-31(24)41)36-30(40)27(21(3)45-33(4,5)6)37-32(42)44-19-22-10-8-7-9-11-22;1-20(2)17-25(29(39)34-24(13-14-26(37)42-7)18-23-15-16-33-28(23)38)35-30(40)27(21(3)44-32(4,5)6)36-31(41)43-19-22-11-9-8-10-12-22/h9-15,22-24,26-28,30H,16-21H2,1-8H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44);8-15,22-23,25-27,29H,1,16-21H2,2-7H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43);7-11,18,20-21,23,25-27H,12-17,19H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)(H,37,42);8-14,20-21,23-25,27H,15-19H2,1-7H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/b2*15-14+;24-18+;14-13+/t24?,26?,27-,28+,30+;23?,25?,26-,27+,29+;21?,23-,25-,26-,27-;21?,23?,24-,25+,27+/m1101/s1
InChIKeyAGUAETDZAIYCDS-XNUUBYHESA-N
MW2547.15 g/mol
LogP12.75
Rot. Bonds63

About benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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 157110399) has the molecular formula C134H200N16O32 and a molecular weight of 2547.15 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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 CID157110399
Molecular FormulaC134H200N16O32
Molecular Weight2547.15 g/mol
Exact Mass2545.45
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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
SMILESC=CCOC(=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.CC(C)COC(=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.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C1\CCOC1=O)C[C@@H]1CCNC1=O.COC(=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/C35H54N4O8.C34H50N4O8.C33H48N4O8.C32H48N4O8/c1-22(2)18-28(32(42)37-27(19-26-16-17-36-31(26)41)14-15-29(40)45-20-23(3)4)38-33(43)30(24(5)47-35(6,7)8)39-34(44)46-21-25-12-10-9-11-13-25;1-8-18-44-28(39)15-14-26(20-25-16-17-35-30(25)40)36-31(41)27(19-22(2)3)37-32(42)29(23(4)46-34(5,6)7)38-33(43)45-21-24-12-10-9-11-13-24;1-20(2)16-26(29(39)35-25(17-23-12-14-34-28(23)38)18-24-13-15-43-31(24)41)36-30(40)27(21(3)45-33(4,5)6)37-32(42)44-19-22-10-8-7-9-11-22;1-20(2)17-25(29(39)34-24(13-14-26(37)42-7)18-23-15-16-33-28(23)38)35-30(40)27(21(3)44-32(4,5)6)36-31(41)43-19-22-11-9-8-10-12-22/h9-15,22-24,26-28,30H,16-21H2,1-8H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44);8-15,22-23,25-27,29H,1,16-21H2,2-7H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43);7-11,18,20-21,23,25-27H,12-17,19H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)(H,37,42);8-14,20-21,23-25,27H,15-19H2,1-7H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/b2*15-14+;24-18+;14-13+/t24?,26?,27-,28+,30+;23?,25?,26-,27+,29+;21?,23-,25-,26-,27-;21?,23?,24-,25+,27+/m1101/s1
InChIKeyAGUAETDZAIYCDS-XNUUBYHESA-N
XLogP12.75
TPSA644.64 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds63
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002547.15
LogP ≤ 512.75
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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 157110399) is benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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 C=CCOC(=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.CC(C)COC(=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.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](/C=C1\CCOC1=O)C[C@@H]1CCNC1=O.COC(=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)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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 AGUAETDZAIYCDS-XNUUBYHESA-N. The full InChI is InChI=1S/C35H54N4O8.C34H50N4O8.C33H48N4O8.C32H48N4O8/c1-22(2)18-28(32(42)37-27(19-26-16-17-36-31(26)41)14-15-29(40)45-20-23(3)4)38-33(43)30(24(5)47-35(6,7)8)39-34(44)46-21-25-12-10-9-11-13-25;1-8-18-44-28(39)15-14-26(20-25-16-17-35-30(25)40)36-31(41)27(19-22(2)3)37-32(42)29(23(4)46-34(5,6)7)38-33(43)45-21-24-12-10-9-11-13-24;1-20(2)16-26(29(39)35-25(17-23-12-14-34-28(23)38)18-24-13-15-43-31(24)41)36-30(40)27(21(3)45-33(4,5)6)37-32(42)44-19-22-10-8-7-9-11-22;1-20(2)17-25(29(39)34-24(13-14-26(37)42-7)18-23-15-16-33-28(23)38)35-30(40)27(21(3)44-32(4,5)6)36-31(41)43-19-22-11-9-8-10-12-22/h9-15,22-24,26-28,30H,16-21H2,1-8H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44);8-15,22-23,25-27,29H,1,16-21H2,2-7H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43);7-11,18,20-21,23,25-27H,12-17,19H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)(H,37,42);8-14,20-21,23-25,27H,15-19H2,1-7H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/b2*15-14+;24-18+;14-13+/t24?,26?,27-,28+,30+;23?,25?,26-,27+,29+;21?,23-,25-,26-,27-;21?,23?,24-,25+,27+/m1101/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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 2547.15 g/mol, XLogP of 12.75, 63 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;methyl (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;2-methylpropyl (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;prop-2-enyl (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 157110399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).