2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C29H48N4O8 — CID 58594152

IUPAC2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCNC(=O)C(CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C29H48N4O8/c1-4-30-26(37)21(14-17(2)3)32-28(39)23(16-24(34)35)33-27(38)22(15-18-10-6-5-7-11-18)31-25(36)19-12-8-9-13-20(19)29(40)41/h17-23H,4-16H2,1-3H3,(H,30,37)(H,31,36)(H,32,39)(H,33,38)(H,34,35)(H,40,41)/t19?,20?,21?,22-,23-/m0/s1
InChIKeyFPGYGYSTUFYHJZ-WBLOSPSNSA-N
MW580.72 g/mol
LogP1.96
Rot. Bonds15

About 2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 58594152) has the molecular formula C29H48N4O8 and a molecular weight of 580.72 g/mol. Its IUPAC name is 2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID58594152
Molecular FormulaC29H48N4O8
Molecular Weight580.72 g/mol
Exact Mass580.35
IUPAC Name2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCNC(=O)C(CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C29H48N4O8/c1-4-30-26(37)21(14-17(2)3)32-28(39)23(16-24(34)35)33-27(38)22(15-18-10-6-5-7-11-18)31-25(36)19-12-8-9-13-20(19)29(40)41/h17-23H,4-16H2,1-3H3,(H,30,37)(H,31,36)(H,32,39)(H,33,38)(H,34,35)(H,40,41)/t19?,20?,21?,22-,23-/m0/s1
InChIKeyFPGYGYSTUFYHJZ-WBLOSPSNSA-N
XLogP1.96
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxybutyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512534
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512535
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 3010054
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512533
(2S)-4-methyl-2-[[(1R,2S)-2-methylcyclohexanecarbonyl]amino]pentanoic acid
CID 40965426
(2S)-4-methyl-2-[(2-methylcyclohexanecarbonyl)amino]pentanoic acid
CID 10538955
3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 162428493
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166635068
(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 101346669
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 10629482
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 71041761

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 58594152) is 2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CCNC(=O)C(CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FPGYGYSTUFYHJZ-WBLOSPSNSA-N. The full InChI is InChI=1S/C29H48N4O8/c1-4-30-26(37)21(14-17(2)3)32-28(39)23(16-24(34)35)33-27(38)22(15-18-10-6-5-7-11-18)31-25(36)19-12-8-9-13-20(19)29(40)41/h17-23H,4-16H2,1-3H3,(H,30,37)(H,31,36)(H,32,39)(H,33,38)(H,34,35)(H,40,41)/t19?,20?,21?,22-,23-/m0/s1.
What are the key properties of 2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 580.72 g/mol, XLogP of 1.96, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58594152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).