(2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid

C26H34N6O8 — CID 72950916

IUPAC(2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cncn2C)c1=O)C(=O)O
InChIInChI=1S/C26H34N6O8/c1-5-16(2)22(26(38)39)30-20(33)14-32-12-8-10-18(25(32)37)29-23(35)17(9-6-7-11-21(34)40-4)28-24(36)19-13-27-15-31(19)3/h7-8,10-13,15-17,22H,5-6,9,14H2,1-4H3,(H,28,36)(H,29,35)(H,30,33)(H,38,39)/b11-7+/t16-,17+,22+/m1/s1
InChIKeyYYMSAELNZXBIDF-MYHVOSIYSA-N
MW558.59 g/mol
LogP0.44
Rot. Bonds14

About (2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 72950916) has the molecular formula C26H34N6O8 and a molecular weight of 558.59 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid
PubChem CID72950916
Molecular FormulaC26H34N6O8
Molecular Weight558.59 g/mol
Exact Mass558.24
IUPAC Name(2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cncn2C)c1=O)C(=O)O
InChIInChI=1S/C26H34N6O8/c1-5-16(2)22(26(38)39)30-20(33)14-32-12-8-10-18(25(32)37)29-23(35)17(9-6-7-11-21(34)40-4)28-24(36)19-13-27-15-31(19)3/h7-8,10-13,15-17,22H,5-6,9,14H2,1-4H3,(H,28,36)(H,29,35)(H,30,33)(H,38,39)/b11-7+/t16-,17+,22+/m1/s1
InChIKeyYYMSAELNZXBIDF-MYHVOSIYSA-N
XLogP0.44
TPSA190.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid (CID 72950916) is (2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cncn2C)c1=O)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is YYMSAELNZXBIDF-MYHVOSIYSA-N. The full InChI is InChI=1S/C26H34N6O8/c1-5-16(2)22(26(38)39)30-20(33)14-32-12-8-10-18(25(32)37)29-23(35)17(9-6-7-11-21(34)40-4)28-24(36)19-13-27-15-31(19)3/h7-8,10-13,15-17,22H,5-6,9,14H2,1-4H3,(H,28,36)(H,29,35)(H,30,33)(H,38,39)/b11-7+/t16-,17+,22+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 558.59 g/mol, XLogP of 0.44, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[3-[[(E,2S)-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 72950916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).