methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate

C40H59N7O8 — CID 11136464

IUPACmethyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cncn2C)NC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C40H59N7O8/c1-26(2)21-29(33(48)42-31(36(51)54-7)22-27-15-10-8-11-16-27)43-37(52)40(18-12-9-13-19-40)45-34(49)32-17-14-20-47(32)35(50)30(23-28-24-41-25-46(28)6)44-38(53)55-39(3,4)5/h8,10-11,15-16,24-26,29-32H,9,12-14,17-23H2,1-7H3,(H,42,48)(H,43,52)(H,44,53)(H,45,49)/t29-,30-,31-,32+/m0/s1
InChIKeyIPUSOAUARGVWDN-RTNMLALUSA-N
MW765.95 g/mol
LogP3.10
Rot. Bonds15

About methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 11136464) has the molecular formula C40H59N7O8 and a molecular weight of 765.95 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate
PubChem CID11136464
Molecular FormulaC40H59N7O8
Molecular Weight765.95 g/mol
Exact Mass765.44
IUPAC Namemethyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cncn2C)NC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C40H59N7O8/c1-26(2)21-29(33(48)42-31(36(51)54-7)22-27-15-10-8-11-16-27)43-37(52)40(18-12-9-13-19-40)45-34(49)32-17-14-20-47(32)35(50)30(23-28-24-41-25-46(28)6)44-38(53)55-39(3,4)5/h8,10-11,15-16,24-26,29-32H,9,12-14,17-23H2,1-7H3,(H,42,48)(H,43,52)(H,44,53)(H,45,49)/t29-,30-,31-,32+/m0/s1
InChIKeyIPUSOAUARGVWDN-RTNMLALUSA-N
XLogP3.10
TPSA190.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.95
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 11967288
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10996499
methyl (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10941698
CID 23568324
CID 23568324
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 139124893
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]pentanoate
CID 102239456
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 10650658

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate (CID 11136464) is methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cncn2C)NC(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is IPUSOAUARGVWDN-RTNMLALUSA-N. The full InChI is InChI=1S/C40H59N7O8/c1-26(2)21-29(33(48)42-31(36(51)54-7)22-27-15-10-8-11-16-27)43-37(52)40(18-12-9-13-19-40)45-34(49)32-17-14-20-47(32)35(50)30(23-28-24-41-25-46(28)6)44-38(53)55-39(3,4)5/h8,10-11,15-16,24-26,29-32H,9,12-14,17-23H2,1-7H3,(H,42,48)(H,43,52)(H,44,53)(H,45,49)/t29-,30-,31-,32+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 765.95 g/mol, XLogP of 3.10, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11136464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).