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

C35H66N6O7 — CID 158600883

IUPAC1-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
SMILESC.CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1CCCN(C(C)=O)C1)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C
InChIInChI=1S/C34H62N6O7.CH4/c1-10-13-25(36-33(46)27(17-21(5)6)38-31(44)24-14-12-15-40(19-24)23(9)41)32(45)37-26(16-20(3)4)28(42)18-29(43)39-30(22(7)8)34(47)35-11-2;/h20-22,24-28,30,42H,10-19H2,1-9H3,(H,35,47)(H,36,46)(H,37,45)(H,38,44)(H,39,43);1H4/t24?,25-,26?,27-,28-,30-;/m0./s1
InChIKeyHVPUXVGQVJKKAH-FHEICOHNSA-N
MW682.95 g/mol
LogP2.26
Rot. Bonds19

About 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

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 (PubChem CID 158600883) has the molecular formula C35H66N6O7 and a molecular weight of 682.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158600883
Molecular FormulaC35H66N6O7
Molecular Weight682.95 g/mol
Exact Mass682.50
IUPAC Name1-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
SMILESC.CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1CCCN(C(C)=O)C1)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C
InChIInChI=1S/C34H62N6O7.CH4/c1-10-13-25(36-33(46)27(17-21(5)6)38-31(44)24-14-12-15-40(19-24)23(9)41)32(45)37-26(16-20(3)4)28(42)18-29(43)39-30(22(7)8)34(47)35-11-2;/h20-22,24-28,30,42H,10-19H2,1-9H3,(H,35,47)(H,36,46)(H,37,45)(H,38,44)(H,39,43);1H4/t24?,25-,26?,27-,28-,30-;/m0./s1
InChIKeyHVPUXVGQVJKKAH-FHEICOHNSA-N
XLogP2.26
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.95
LogP ≤ 52.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane
CID 157401941
(2R)-4-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119364788
(2R)-2-[(1-butanoylpiperidine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119363635
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide
CID 58057427
(2R)-2-[(1-acetylpiperidine-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80748785
4-methyl-2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119188599
(3R)-N-ethyl-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxamide
CID 95318260
1-acetyl-N-(1-hydroxybutan-2-yl)piperidine-3-carboxamide
CID 43418422
2-[[1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 43630634

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1CCCN(C(C)=O)C1)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.
What is the InChIKey of 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?
The InChIKey is HVPUXVGQVJKKAH-FHEICOHNSA-N. The full InChI is InChI=1S/C34H62N6O7.CH4/c1-10-13-25(36-33(46)27(17-21(5)6)38-31(44)24-14-12-15-40(19-24)23(9)41)32(45)37-26(16-20(3)4)28(42)18-29(43)39-30(22(7)8)34(47)35-11-2;/h20-22,24-28,30,42H,10-19H2,1-9H3,(H,35,47)(H,36,46)(H,37,45)(H,38,44)(H,39,43);1H4/t24?,25-,26?,27-,28-,30-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 682.95 g/mol, XLogP of 2.26, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158600883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).