methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate

C27H36N2O6 — CID 102167272

IUPACmethyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(C(=O)N[C@@H](CC(C)C)C(=O)OC)cc(C2C=CC=C2)c1
InChIInChI=1S/C27H36N2O6/c1-16(2)11-22(26(32)34-5)28-24(30)20-13-19(18-9-7-8-10-18)14-21(15-20)25(31)29-23(12-17(3)4)27(33)35-6/h7-10,13-18,22-23H,11-12H2,1-6H3,(H,28,30)(H,29,31)/t22-,23-/m0/s1
InChIKeyJOANUHWXXSGIHP-GOTSBHOMSA-N
MW484.59 g/mol
LogP3.53
Rot. Bonds11

About methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate (PubChem CID 102167272) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate
PubChem CID102167272
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Namemethyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(C(=O)N[C@@H](CC(C)C)C(=O)OC)cc(C2C=CC=C2)c1
InChIInChI=1S/C27H36N2O6/c1-16(2)11-22(26(32)34-5)28-24(30)20-13-19(18-9-7-8-10-18)14-21(15-20)25(31)29-23(12-17(3)4)27(33)35-6/h7-10,13-18,22-23H,11-12H2,1-6H3,(H,28,30)(H,29,31)/t22-,23-/m0/s1
InChIKeyJOANUHWXXSGIHP-GOTSBHOMSA-N
XLogP3.53
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate
CID 41236732
methyl 2-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoate
CID 115659766
methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 102523689
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
CID 43406132

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate (CID 102167272) is methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cc(C(=O)N[C@@H](CC(C)C)C(=O)OC)cc(C2C=CC=C2)c1.
What is the InChIKey of methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate?
The InChIKey is JOANUHWXXSGIHP-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-16(2)11-22(26(32)34-5)28-24(30)20-13-19(18-9-7-8-10-18)14-21(15-20)25(31)29-23(12-17(3)4)27(33)35-6/h7-10,13-18,22-23H,11-12H2,1-6H3,(H,28,30)(H,29,31)/t22-,23-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate has a molecular weight of 484.59 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 102167272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).