(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]amino]acetyl]amino]-4,4-dimethylpentanoic acid

C35H59N7O11 — CID 166633511

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]amino]acetyl]amino]-4,4-dimethylpentanoic 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)NCC(=O)N[C@@H](CC(C)(C)C)C(=O)O
InChIInChI=1S/C35H59N7O11/c1-19(2)14-23(30(48)37-18-28(45)39-26(34(52)53)17-35(4,5)6)40-33(51)25(16-29(46)47)42-32(50)24(15-21-10-8-7-9-11-21)41-31(49)22(38-20(3)43)12-13-27(36)44/h19,21-26H,7-18H2,1-6H3,(H2,36,44)(H,37,48)(H,38,43)(H,39,45)(H,40,51)(H,41,49)(H,42,50)(H,46,47)(H,52,53)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyKZJXOMDOQVQEJV-LROMGURASA-N
MW753.89 g/mol
LogP-0.18
Rot. Bonds22

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]amino]acetyl]amino]-4,4-dimethylpentanoic 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]amino]acetyl]amino]-4,4-dimethylpentanoic acid (PubChem CID 166633511) 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]amino]acetyl]amino]-4,4-dimethylpentanoic 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]amino]acetyl]amino]-4,4-dimethylpentanoic acid
PubChem CID166633511
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]amino]acetyl]amino]-4,4-dimethylpentanoic 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)NCC(=O)N[C@@H](CC(C)(C)C)C(=O)O
InChIInChI=1S/C35H59N7O11/c1-19(2)14-23(30(48)37-18-28(45)39-26(34(52)53)17-35(4,5)6)40-33(51)25(16-29(46)47)42-32(50)24(15-21-10-8-7-9-11-21)41-31(49)22(38-20(3)43)12-13-27(36)44/h19,21-26H,7-18H2,1-6H3,(H2,36,44)(H,37,48)(H,38,43)(H,39,45)(H,40,51)(H,41,49)(H,42,50)(H,46,47)(H,52,53)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyKZJXOMDOQVQEJV-LROMGURASA-N
XLogP-0.18
TPSA292.29 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.89
LogP ≤ 5-0.18
H-Bond Donors ≤ 59
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]amino]acetyl]amino]-4,4-dimethylpentanoic 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]amino]acetyl]amino]-4,4-dimethylpentanoic 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]amino]acetyl]amino]-4,4-dimethylpentanoic acid (CID 166633511) 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]amino]acetyl]amino]-4,4-dimethylpentanoic 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]amino]acetyl]amino]-4,4-dimethylpentanoic 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]amino]acetyl]amino]-4,4-dimethylpentanoic 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)NCC(=O)N[C@@H](CC(C)(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]amino]acetyl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is KZJXOMDOQVQEJV-LROMGURASA-N. The full InChI is InChI=1S/C35H59N7O11/c1-19(2)14-23(30(48)37-18-28(45)39-26(34(52)53)17-35(4,5)6)40-33(51)25(16-29(46)47)42-32(50)24(15-21-10-8-7-9-11-21)41-31(49)22(38-20(3)43)12-13-27(36)44/h19,21-26H,7-18H2,1-6H3,(H2,36,44)(H,37,48)(H,38,43)(H,39,45)(H,40,51)(H,41,49)(H,42,50)(H,46,47)(H,52,53)/t22-,23-,24-,25-,26-/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]amino]acetyl]amino]-4,4-dimethylpentanoic 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]amino]acetyl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 753.89 g/mol, XLogP of -0.18, 22 rotatable bonds, 9 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]amino]acetyl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 166633511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).