(2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

C17H25N3O5 — CID 120695708

IUPAC(2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1C
InChIInChI=1S/C17H25N3O5/c1-8(2)6-12(17(24)25)20-13(22)7-18-16(23)15-9(3)14(11(5)21)10(4)19-15/h8,12,19H,6-7H2,1-5H3,(H,18,23)(H,20,22)(H,24,25)/t12-/m0/s1
InChIKeyIBGDWQBSFWTDQC-LBPRGKRZSA-N
MW351.40 g/mol
LogP1.18
Rot. Bonds8

About (2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695708) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695708
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1C
InChIInChI=1S/C17H25N3O5/c1-8(2)6-12(17(24)25)20-13(22)7-18-16(23)15-9(3)14(11(5)21)10(4)19-15/h8,12,19H,6-7H2,1-5H3,(H,18,23)(H,20,22)(H,24,25)/t12-/m0/s1
InChIKeyIBGDWQBSFWTDQC-LBPRGKRZSA-N
XLogP1.18
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

4-acetyl-3,5-dimethyl-N-[2-(methylamino)-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 32895816
(2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695275
4-acetyl-N-(1-amino-4-methylpentan-2-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119587614
(2S)-4-methyl-2-[[2-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695591
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694755
(2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694707
4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 120507986
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2R)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 78975629
4-acetyl-3,5-dimethyl-N-(4-methyl-2-morpholin-4-ylpentyl)-1H-pyrrole-2-carboxamide
CID 18157774
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120695708) is (2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is CC(=O)c1c(C)[nH]c(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1C.
What is the InChIKey of (2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is IBGDWQBSFWTDQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-8(2)6-12(17(24)25)20-13(22)7-18-16(23)15-9(3)14(11(5)21)10(4)19-15/h8,12,19H,6-7H2,1-5H3,(H,18,23)(H,20,22)(H,24,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 351.40 g/mol, XLogP of 1.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).