methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C43H58N4O9 — CID 139915457

IUPACmethyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H58N4O9/c1-30(2)26-36(39(49)47(6)37(40(50)53-7)27-31-21-23-34(24-22-31)54-28-32-16-10-8-11-17-32)45-38(48)35(46-42(52)56-43(3,4)5)20-14-15-25-44-41(51)55-29-33-18-12-9-13-19-33/h8-13,16-19,21-24,30,35-37H,14-15,20,25-29H2,1-7H3,(H,44,51)(H,45,48)(H,46,52)/t35-,36-,37-/m0/s1
InChIKeyHXLYLQMOKVQZRA-FSEITFBQSA-N
MW774.96 g/mol
LogP6.33
Rot. Bonds20

About methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 139915457) has the molecular formula C43H58N4O9 and a molecular weight of 774.96 g/mol. Its IUPAC name is methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID139915457
Molecular FormulaC43H58N4O9
Molecular Weight774.96 g/mol
Exact Mass774.42
IUPAC Namemethyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H58N4O9/c1-30(2)26-36(39(49)47(6)37(40(50)53-7)27-31-21-23-34(24-22-31)54-28-32-16-10-8-11-17-32)45-38(48)35(46-42(52)56-43(3,4)5)20-14-15-25-44-41(51)55-29-33-18-12-9-13-19-33/h8-13,16-19,21-24,30,35-37H,14-15,20,25-29H2,1-7H3,(H,44,51)(H,45,48)(H,46,52)/t35-,36-,37-/m0/s1
InChIKeyHXLYLQMOKVQZRA-FSEITFBQSA-N
XLogP6.33
TPSA161.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.96
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
benzyl 2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]acetate
CID 12854305
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
methyl (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoate
CID 7073147
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
CID 124712585
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
CID 11136146
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 139915457) is methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is HXLYLQMOKVQZRA-FSEITFBQSA-N. The full InChI is InChI=1S/C43H58N4O9/c1-30(2)26-36(39(49)47(6)37(40(50)53-7)27-31-21-23-34(24-22-31)54-28-32-16-10-8-11-17-32)45-38(48)35(46-42(52)56-43(3,4)5)20-14-15-25-44-41(51)55-29-33-18-12-9-13-19-33/h8-13,16-19,21-24,30,35-37H,14-15,20,25-29H2,1-7H3,(H,44,51)(H,45,48)(H,46,52)/t35-,36-,37-/m0/s1.
What are the key properties of methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 774.96 g/mol, XLogP of 6.33, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 139915457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).