(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

C41H53N5O10 — CID 10101746

IUPAC(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C41H53N5O10/c1-26(2)35(39(51)52)46-36(48)31(20-21-34(42)47)43-38(50)33(25-54-23-28-12-8-6-9-13-28)44-37(49)32(45-40(53)56-41(3,4)5)22-27-16-18-30(19-17-27)55-24-29-14-10-7-11-15-29/h6-19,26,31-33,35H,20-25H2,1-5H3,(H2,42,47)(H,43,50)(H,44,49)(H,45,53)(H,46,48)(H,51,52)/t31-,32-,33-,35-/m0/s1
InChIKeyCQCWJUUPTIRBOB-TUCRWICHSA-N
MW775.90 g/mol
LogP3.38
Rot. Bonds21

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 10101746) has the molecular formula C41H53N5O10 and a molecular weight of 775.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
PubChem CID10101746
Molecular FormulaC41H53N5O10
Molecular Weight775.90 g/mol
Exact Mass775.38
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C41H53N5O10/c1-26(2)35(39(51)52)46-36(48)31(20-21-34(42)47)43-38(50)33(25-54-23-28-12-8-6-9-13-28)44-37(49)32(45-40(53)56-41(3,4)5)22-27-16-18-30(19-17-27)55-24-29-14-10-7-11-15-29/h6-19,26,31-33,35H,20-25H2,1-5H3,(H2,42,47)(H,43,50)(H,44,49)(H,45,53)(H,46,48)(H,51,52)/t31-,32-,33-,35-/m0/s1
InChIKeyCQCWJUUPTIRBOB-TUCRWICHSA-N
XLogP3.38
TPSA224.48 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.90
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

benzyl 5-amino-4-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoyl]amino]-5-oxopentanoate
CID 46499338
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 11519908
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
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 91159705
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431259
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431258
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)-4-methyl-2-[[2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]pentanoate
CID 96582604
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 175765677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 10101746) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is CQCWJUUPTIRBOB-TUCRWICHSA-N. The full InChI is InChI=1S/C41H53N5O10/c1-26(2)35(39(51)52)46-36(48)31(20-21-34(42)47)43-38(50)33(25-54-23-28-12-8-6-9-13-28)44-37(49)32(45-40(53)56-41(3,4)5)22-27-16-18-30(19-17-27)55-24-29-14-10-7-11-15-29/h6-19,26,31-33,35H,20-25H2,1-5H3,(H2,42,47)(H,43,50)(H,44,49)(H,45,53)(H,46,48)(H,51,52)/t31-,32-,33-,35-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 775.90 g/mol, XLogP of 3.38, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10101746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).