(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

C41H64N8O13 — CID 11094132

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C41H64N8O13/c1-20(2)16-27(46-38(58)28(18-31(42)52)47-40(60)34(21(3)4)44-24(8)50)30(51)19-32(53)49-35(22(5)6)39(59)43-23(7)36(56)45-26(14-15-33(54)55)37(57)48-29(41(61)62)17-25-12-10-9-11-13-25/h9-13,20-23,26-30,34-35,51H,14-19H2,1-8H3,(H2,42,52)(H,43,59)(H,44,50)(H,45,56)(H,46,58)(H,47,60)(H,48,57)(H,49,53)(H,54,55)(H,61,62)/t23-,26-,27-,28-,29-,30-,34-,35-/m0/s1
InChIKeyZWEOSGYJDKFDML-PZVXROTRSA-N
MW877.01 g/mol
LogP-1.40
Rot. Bonds27

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid (PubChem CID 11094132) has the molecular formula C41H64N8O13 and a molecular weight of 877.01 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
PubChem CID11094132
Molecular FormulaC41H64N8O13
Molecular Weight877.01 g/mol
Exact Mass876.46
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C41H64N8O13/c1-20(2)16-27(46-38(58)28(18-31(42)52)47-40(60)34(21(3)4)44-24(8)50)30(51)19-32(53)49-35(22(5)6)39(59)43-23(7)36(56)45-26(14-15-33(54)55)37(57)48-29(41(61)62)17-25-12-10-9-11-13-25/h9-13,20-23,26-30,34-35,51H,14-19H2,1-8H3,(H2,42,52)(H,43,59)(H,44,50)(H,45,56)(H,46,58)(H,47,60)(H,48,57)(H,49,53)(H,54,55)(H,61,62)/t23-,26-,27-,28-,29-,30-,34-,35-/m0/s1
InChIKeyZWEOSGYJDKFDML-PZVXROTRSA-N
XLogP-1.40
TPSA341.62 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.01
LogP ≤ 5-1.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-amino-5-[[1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 156566911
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
CID 56671708
4-amino-5-[[1-[[1-[[4-[[3-carboxy-1-[[1-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 75014627
(4S)-4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 73354525
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 175921495
5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 22659770
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 54751673
(4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 6420111
4-amino-5-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700225
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18301984
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19941768
(4S)-5-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 101389364

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid (CID 11094132) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid is CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?
The InChIKey is ZWEOSGYJDKFDML-PZVXROTRSA-N. The full InChI is InChI=1S/C41H64N8O13/c1-20(2)16-27(46-38(58)28(18-31(42)52)47-40(60)34(21(3)4)44-24(8)50)30(51)19-32(53)49-35(22(5)6)39(59)43-23(7)36(56)45-26(14-15-33(54)55)37(57)48-29(41(61)62)17-25-12-10-9-11-13-25/h9-13,20-23,26-30,34-35,51H,14-19H2,1-8H3,(H2,42,52)(H,43,59)(H,44,50)(H,45,56)(H,46,58)(H,47,60)(H,48,57)(H,49,53)(H,54,55)(H,61,62)/t23-,26-,27-,28-,29-,30-,34-,35-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid has a molecular weight of 877.01 g/mol, XLogP of -1.40, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11094132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).