benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate

C125H190N18O29 — CID 158197532

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate
SMILESC/C=C(\C)C(=O)[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(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(=O)C(C)(C)C)C(=O)N[C@H](/C=C/C#N)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](CO)C[C@@H]1CCNC1=O.CON(C)C(=O)[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
InChIInChI=1S/C33H50N4O7.C32H45N5O7.C31H49N5O8.C29H46N4O7/c1-9-21(4)28(38)25(18-24-15-16-34-29(24)39)35-30(40)26(17-20(2)3)36-31(41)27(22(5)44-33(6,7)8)37-32(42)43-19-23-13-11-10-12-14-23;1-20(2)17-25(28(39)35-24(13-10-15-33)18-23-14-16-34-27(23)38)36-29(40)26(21(3)44-30(41)32(4,5)6)37-31(42)43-19-22-11-8-7-9-12-22;1-19(2)16-23(27(38)34-24(29(40)36(7)42-8)17-22-14-15-32-26(22)37)33-28(39)25(20(3)44-31(4,5)6)35-30(41)43-18-21-12-10-9-11-13-21;1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h9-14,20,22,24-27H,15-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42);7-13,20-21,23-26H,14,16-19H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)(H,37,42);9-13,19-20,22-25H,14-18H2,1-8H3,(H,32,37)(H,33,39)(H,34,38)(H,35,41);7-11,18-19,21-24,34H,12-17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/b21-9+;13-10+;;/t22?,24-,25-,26-,27-;21?,23?,24-,25+,26+;20?,22-,23-,24-,25-;19?,21-,22-,23-,24-/m0100/s1
InChIKeyGANDEKVAAGQGTO-JZOUJMNBSA-N
MW2408.99 g/mol
LogP10.51
Rot. Bonds58

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate (PubChem CID 158197532) has the molecular formula C125H190N18O29 and a molecular weight of 2408.99 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate
PubChem CID158197532
Molecular FormulaC125H190N18O29
Molecular Weight2408.99 g/mol
Exact Mass2407.39
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate
SMILESC/C=C(\C)C(=O)[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(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(=O)C(C)(C)C)C(=O)N[C@H](/C=C/C#N)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](CO)C[C@@H]1CCNC1=O.CON(C)C(=O)[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
InChIInChI=1S/C33H50N4O7.C32H45N5O7.C31H49N5O8.C29H46N4O7/c1-9-21(4)28(38)25(18-24-15-16-34-29(24)39)35-30(40)26(17-20(2)3)36-31(41)27(22(5)44-33(6,7)8)37-32(42)43-19-23-13-11-10-12-14-23;1-20(2)17-25(28(39)35-24(13-10-15-33)18-23-14-16-34-27(23)38)36-29(40)26(21(3)44-30(41)32(4,5)6)37-31(42)43-19-22-11-8-7-9-12-22;1-19(2)16-23(27(38)34-24(29(40)36(7)42-8)17-22-14-15-32-26(22)37)33-28(39)25(20(3)44-31(4,5)6)35-30(41)43-18-21-12-10-9-11-13-21;1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h9-14,20,22,24-27H,15-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42);7-13,20-21,23-26H,14,16-19H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)(H,37,42);9-13,19-20,22-25H,14-18H2,1-8H3,(H,32,37)(H,33,39)(H,34,38)(H,35,41);7-11,18-19,21-24,34H,12-17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/b21-9+;13-10+;;/t22?,24-,25-,26-,27-;21?,23?,24-,25+,26+;20?,22-,23-,24-,25-;19?,21-,22-,23-,24-/m0100/s1
InChIKeyGANDEKVAAGQGTO-JZOUJMNBSA-N
XLogP10.51
TPSA647.14 Ų
H-Bond Donors17
H-Bond Acceptors30
Rotatable Bonds58
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002408.99
LogP ≤ 510.51
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate (CID 158197532) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate is C/C=C(\C)C(=O)[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(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(=O)C(C)(C)C)C(=O)N[C@H](/C=C/C#N)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](CO)C[C@@H]1CCNC1=O.CON(C)C(=O)[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.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is GANDEKVAAGQGTO-JZOUJMNBSA-N. The full InChI is InChI=1S/C33H50N4O7.C32H45N5O7.C31H49N5O8.C29H46N4O7/c1-9-21(4)28(38)25(18-24-15-16-34-29(24)39)35-30(40)26(17-20(2)3)36-31(41)27(22(5)44-33(6,7)8)37-32(42)43-19-23-13-11-10-12-14-23;1-20(2)17-25(28(39)35-24(13-10-15-33)18-23-14-16-34-27(23)38)36-29(40)26(21(3)44-30(41)32(4,5)6)37-31(42)43-19-22-11-8-7-9-12-22;1-19(2)16-23(27(38)34-24(29(40)36(7)42-8)17-22-14-15-32-26(22)37)33-28(39)25(20(3)44-31(4,5)6)35-30(41)43-18-21-12-10-9-11-13-21;1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h9-14,20,22,24-27H,15-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42);7-13,20-21,23-26H,14,16-19H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)(H,37,42);9-13,19-20,22-25H,14-18H2,1-8H3,(H,32,37)(H,33,39)(H,34,38)(H,35,41);7-11,18-19,21-24,34H,12-17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/b21-9+;13-10+;;/t22?,24-,25-,26-,27-;21?,23?,24-,25+,26+;20?,22-,23-,24-,25-;19?,21-,22-,23-,24-/m0100/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 2408.99 g/mol, XLogP of 10.51, 58 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;[(3S)-4-[[(2S)-1-[[(E,2S)-4-cyano-1-(2-oxopyrrolidin-3-yl)but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 158197532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).