(2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane

C34H64N6O7 — CID 159310363

IUPAC(2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane
SMILESC.CCNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)C1(C)CCCCC1)C(C)C
InChIInChI=1S/C33H60N6O7.CH4/c1-9-35-31(45)28(21(6)7)39-27(42)18-25(40)22(15-19(2)3)36-30(44)24(17-26(34)41)37-29(43)23(16-20(4)5)38-32(46)33(8)13-11-10-12-14-33;/h19-25,28,40H,9-18H2,1-8H3,(H2,34,41)(H,35,45)(H,36,44)(H,37,43)(H,38,46)(H,39,42);1H4/t22-,23+,24-,25-,28-;/m0./s1
InChIKeyLCLNILVQLVGVRM-LKQWLUQPSA-N
MW668.92 g/mol
LogP2.04
Rot. Bonds19

About (2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane

(2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane (PubChem CID 159310363) has the molecular formula C34H64N6O7 and a molecular weight of 668.92 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane
PubChem CID159310363
Molecular FormulaC34H64N6O7
Molecular Weight668.92 g/mol
Exact Mass668.48
IUPAC Name(2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane
SMILESC.CCNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)C1(C)CCCCC1)C(C)C
InChIInChI=1S/C33H60N6O7.CH4/c1-9-35-31(45)28(21(6)7)39-27(42)18-25(40)22(15-19(2)3)36-30(44)24(17-26(34)41)37-29(43)23(16-20(4)5)38-32(46)33(8)13-11-10-12-14-33;/h19-25,28,40H,9-18H2,1-8H3,(H2,34,41)(H,35,45)(H,36,44)(H,37,43)(H,38,46)(H,39,42);1H4/t22-,23+,24-,25-,28-;/m0./s1
InChIKeyLCLNILVQLVGVRM-LKQWLUQPSA-N
XLogP2.04
TPSA208.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.92
LogP ≤ 52.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane with MolForge

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Launch Full Analysis

Related Compounds

5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11714362
2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide
CID 143226607
1-acetyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;methane
CID 158600883
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-[[(2S)-1-[[4-amino-1-[[(2R)-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10033149
(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
5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11607040
tert-butyl N-[(2S)-1-[[1-(ethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 88683023
(3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide
CID 11505769
ethyl (3R,4R)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 56845744
(2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10574622
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide
CID 58057427
(2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide
CID 10100085

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane?
The IUPAC name of (2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane (CID 159310363) is (2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane.
What is the SMILES notation for (2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane?
The canonical SMILES for (2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane is C.CCNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)C1(C)CCCCC1)C(C)C.
What is the InChIKey of (2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane?
The InChIKey is LCLNILVQLVGVRM-LKQWLUQPSA-N. The full InChI is InChI=1S/C33H60N6O7.CH4/c1-9-35-31(45)28(21(6)7)39-27(42)18-25(40)22(15-19(2)3)36-30(44)24(17-26(34)41)37-29(43)23(16-20(4)5)38-32(46)33(8)13-11-10-12-14-33;/h19-25,28,40H,9-18H2,1-8H3,(H2,34,41)(H,35,45)(H,36,44)(H,37,43)(H,38,46)(H,39,42);1H4/t22-,23+,24-,25-,28-;/m0./s1.
What are the key properties of (2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane?
(2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane has a molecular weight of 668.92 g/mol, XLogP of 2.04, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane is sourced from PubChem (CID 159310363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).