(3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

C28H26N4O8 — CID 58356976

IUPAC(3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N1C[C@H](NC(=O)C(=O)C2=CCc3ccccc32)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21
InChIInChI=1S/C28H26N4O8/c1-16(34)31-13-21(30-27(39)26(38)20-11-10-17-6-2-3-7-19(17)20)28(40)32(23-9-5-4-8-22(23)31)14-24(35)29-18(15-33)12-25(36)37/h2-9,11,15,18,21H,10,12-14H2,1H3,(H,29,35)(H,30,39)(H,36,37)/t18-,21-/m0/s1
InChIKeyVBWDIJCGCYRWHJ-RXVVDRJESA-N
MW546.54 g/mol
LogP0.24
Rot. Bonds9

About (3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 58356976) has the molecular formula C28H26N4O8 and a molecular weight of 546.54 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID58356976
Molecular FormulaC28H26N4O8
Molecular Weight546.54 g/mol
Exact Mass546.18
IUPAC Name(3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N1C[C@H](NC(=O)C(=O)C2=CCc3ccccc32)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21
InChIInChI=1S/C28H26N4O8/c1-16(34)31-13-21(30-27(39)26(38)20-11-10-17-6-2-3-7-19(17)20)28(40)32(23-9-5-4-8-22(23)31)14-24(35)29-18(15-33)12-25(36)37/h2-9,11,15,18,21H,10,12-14H2,1H3,(H,29,35)(H,30,39)(H,36,37)/t18-,21-/m0/s1
InChIKeyVBWDIJCGCYRWHJ-RXVVDRJESA-N
XLogP0.24
TPSA170.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 58356976) is (3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is CC(=O)N1C[C@H](NC(=O)C(=O)C2=CCc3ccccc32)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21.
What is the InChIKey of (3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is VBWDIJCGCYRWHJ-RXVVDRJESA-N. The full InChI is InChI=1S/C28H26N4O8/c1-16(34)31-13-21(30-27(39)26(38)20-11-10-17-6-2-3-7-19(17)20)28(40)32(23-9-5-4-8-22(23)31)14-24(35)29-18(15-33)12-25(36)37/h2-9,11,15,18,21H,10,12-14H2,1H3,(H,29,35)(H,30,39)(H,36,37)/t18-,21-/m0/s1.
What are the key properties of (3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 546.54 g/mol, XLogP of 0.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(3S)-1-acetyl-3-[[2-(3H-inden-1-yl)-2-oxoacetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58356976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).