(3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid

C20H27N7O9 — CID 131953080

IUPAC(3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
SMILESCN(c1ccc([N+](=O)[O-])c2nonc12)[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCCC(=O)O
InChIInChI=1S/C20H27N7O9/c1-26(12-5-6-13(27(34)35)18-17(12)24-36-25-18)14(10-16(30)31)20(33)23-11(4-2-3-8-21)19(32)22-9-7-15(28)29/h5-6,11,14H,2-4,7-10,21H2,1H3,(H,22,32)(H,23,33)(H,28,29)(H,30,31)/t11-,14-/m0/s1
InChIKeyLUQOLLJUTUPKOX-FZMZJTMJSA-N
MW509.48 g/mol
LogP-0.38
Rot. Bonds15

About (3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid (PubChem CID 131953080) has the molecular formula C20H27N7O9 and a molecular weight of 509.48 g/mol. Its IUPAC name is (3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
PubChem CID131953080
Molecular FormulaC20H27N7O9
Molecular Weight509.48 g/mol
Exact Mass509.19
IUPAC Name(3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
SMILESCN(c1ccc([N+](=O)[O-])c2nonc12)[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCCC(=O)O
InChIInChI=1S/C20H27N7O9/c1-26(12-5-6-13(27(34)35)18-17(12)24-36-25-18)14(10-16(30)31)20(33)23-11(4-2-3-8-21)19(32)22-9-7-15(28)29/h5-6,11,14H,2-4,7-10,21H2,1H3,(H,22,32)(H,23,33)(H,28,29)(H,30,31)/t11-,14-/m0/s1
InChIKeyLUQOLLJUTUPKOX-FZMZJTMJSA-N
XLogP-0.38
TPSA244.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid (CID 131953080) is (3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid is CN(c1ccc([N+](=O)[O-])c2nonc12)[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCCC(=O)O.
What is the InChIKey of (3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid?
The InChIKey is LUQOLLJUTUPKOX-FZMZJTMJSA-N. The full InChI is InChI=1S/C20H27N7O9/c1-26(12-5-6-13(27(34)35)18-17(12)24-36-25-18)14(10-16(30)31)20(33)23-11(4-2-3-8-21)19(32)22-9-7-15(28)29/h5-6,11,14H,2-4,7-10,21H2,1H3,(H,22,32)(H,23,33)(H,28,29)(H,30,31)/t11-,14-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid has a molecular weight of 509.48 g/mol, XLogP of -0.38, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 131953080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).