(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid

C35H59N7O11 — CID 166630357

IUPAC(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C35H59N7O11/c1-19(2)14-26(34(51)42(6)18-29(45)38-27(35(52)53)15-20(3)4)41-33(50)25(17-30(46)47)40-32(49)24(16-22-10-8-7-9-11-22)39-31(48)23(37-21(5)43)12-13-28(36)44/h19-20,22-27H,7-18H2,1-6H3,(H2,36,44)(H,37,43)(H,38,45)(H,39,48)(H,40,49)(H,41,50)(H,46,47)(H,52,53)/t23-,24-,25-,26-,27-/m0/s1
InChIKeyGXZOTAWDSMLALY-IRGGMKSGSA-N
MW753.89 g/mol
LogP-0.22
Rot. Bonds23

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 166630357) has the molecular formula C35H59N7O11 and a molecular weight of 753.89 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid
PubChem CID166630357
Molecular FormulaC35H59N7O11
Molecular Weight753.89 g/mol
Exact Mass753.43
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C35H59N7O11/c1-19(2)14-26(34(51)42(6)18-29(45)38-27(35(52)53)15-20(3)4)41-33(50)25(17-30(46)47)40-32(49)24(16-22-10-8-7-9-11-22)39-31(48)23(37-21(5)43)12-13-28(36)44/h19-20,22-27H,7-18H2,1-6H3,(H2,36,44)(H,37,43)(H,38,45)(H,39,48)(H,40,49)(H,41,50)(H,46,47)(H,52,53)/t23-,24-,25-,26-,27-/m0/s1
InChIKeyGXZOTAWDSMLALY-IRGGMKSGSA-N
XLogP-0.22
TPSA283.50 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.89
LogP ≤ 5-0.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid (CID 166630357) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is GXZOTAWDSMLALY-IRGGMKSGSA-N. The full InChI is InChI=1S/C35H59N7O11/c1-19(2)14-26(34(51)42(6)18-29(45)38-27(35(52)53)15-20(3)4)41-33(50)25(17-30(46)47)40-32(49)24(16-22-10-8-7-9-11-22)39-31(48)23(37-21(5)43)12-13-28(36)44/h19-20,22-27H,7-18H2,1-6H3,(H2,36,44)(H,37,43)(H,38,45)(H,39,48)(H,40,49)(H,41,50)(H,46,47)(H,52,53)/t23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 753.89 g/mol, XLogP of -0.22, 23 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 166630357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).