2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid

C35H53N9O12 — CID 11228114

IUPAC2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C35H53N9O12/c1-17(2)13-24(33(53)41-21(6)31(51)40-20(5)30(50)39-19(4)29(49)37-15-27(46)47)43-26(45)14-25(34(54)38-18(3)28(36)48)44-32(52)22(7)42-35(55)56-16-23-11-9-8-10-12-23/h8-12,17-22,24-25H,13-16H2,1-7H3,(H2,36,48)(H,37,49)(H,38,54)(H,39,50)(H,40,51)(H,41,53)(H,42,55)(H,43,45)(H,44,52)(H,46,47)/t18-,19-,20-,21-,22-,24-,25-/m0/s1
InChIKeyHXYJPKZJZBQWSW-MDLMHBAVSA-N
MW791.86 g/mol
LogP-2.59
Rot. Bonds22

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid (PubChem CID 11228114) has the molecular formula C35H53N9O12 and a molecular weight of 791.86 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
PubChem CID11228114
Molecular FormulaC35H53N9O12
Molecular Weight791.86 g/mol
Exact Mass791.38
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C35H53N9O12/c1-17(2)13-24(33(53)41-21(6)31(51)40-20(5)30(50)39-19(4)29(49)37-15-27(46)47)43-26(45)14-25(34(54)38-18(3)28(36)48)44-32(52)22(7)42-35(55)56-16-23-11-9-8-10-12-23/h8-12,17-22,24-25H,13-16H2,1-7H3,(H2,36,48)(H,37,49)(H,38,54)(H,39,50)(H,40,51)(H,41,53)(H,42,55)(H,43,45)(H,44,52)(H,46,47)/t18-,19-,20-,21-,22-,24-,25-/m0/s1
InChIKeyHXYJPKZJZBQWSW-MDLMHBAVSA-N
XLogP-2.59
TPSA322.42 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.86
LogP ≤ 5-2.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoic acid
CID 101067585
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
CID 166977544
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 101093222
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71421465
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid (CID 11228114) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?
The InChIKey is HXYJPKZJZBQWSW-MDLMHBAVSA-N. The full InChI is InChI=1S/C35H53N9O12/c1-17(2)13-24(33(53)41-21(6)31(51)40-20(5)30(50)39-19(4)29(49)37-15-27(46)47)43-26(45)14-25(34(54)38-18(3)28(36)48)44-32(52)22(7)42-35(55)56-16-23-11-9-8-10-12-23/h8-12,17-22,24-25H,13-16H2,1-7H3,(H2,36,48)(H,37,49)(H,38,54)(H,39,50)(H,40,51)(H,41,53)(H,42,55)(H,43,45)(H,44,52)(H,46,47)/t18-,19-,20-,21-,22-,24-,25-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 791.86 g/mol, XLogP of -2.59, 22 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 11228114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).