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

C24H24N4O8 — CID 87136534

IUPAC(3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(N(C(C)=O)[C@H](C=O)CC(=O)O)c2ccccc21
InChIInChI=1S/C24H24N4O8/c1-15(30)27(17(14-29)12-21(31)32)28-20-11-7-6-10-19(20)26(24(35)36-2)13-18(23(28)34)25-22(33)16-8-4-3-5-9-16/h3-11,14,17-18H,12-13H2,1-2H3,(H,25,33)(H,31,32)/t17-,18-/m0/s1
InChIKeyZWONRDYQKXGPOC-ROUUACIJSA-N
MW496.48 g/mol
LogP1.21
Rot. Bonds7

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

(3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid (PubChem CID 87136534) has the molecular formula C24H24N4O8 and a molecular weight of 496.48 g/mol. Its IUPAC name is (3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid
PubChem CID87136534
Molecular FormulaC24H24N4O8
Molecular Weight496.48 g/mol
Exact Mass496.16
IUPAC Name(3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(N(C(C)=O)[C@H](C=O)CC(=O)O)c2ccccc21
InChIInChI=1S/C24H24N4O8/c1-15(30)27(17(14-29)12-21(31)32)28-20-11-7-6-10-19(20)26(24(35)36-2)13-18(23(28)34)25-22(33)16-8-4-3-5-9-16/h3-11,14,17-18H,12-13H2,1-2H3,(H,25,33)(H,31,32)/t17-,18-/m0/s1
InChIKeyZWONRDYQKXGPOC-ROUUACIJSA-N
XLogP1.21
TPSA153.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid (CID 87136534) is (3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid is COC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(N(C(C)=O)[C@H](C=O)CC(=O)O)c2ccccc21.
What is the InChIKey of (3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZWONRDYQKXGPOC-ROUUACIJSA-N. The full InChI is InChI=1S/C24H24N4O8/c1-15(30)27(17(14-29)12-21(31)32)28-20-11-7-6-10-19(20)26(24(35)36-2)13-18(23(28)34)25-22(33)16-8-4-3-5-9-16/h3-11,14,17-18H,12-13H2,1-2H3,(H,25,33)(H,31,32)/t17-,18-/m0/s1.
What are the key properties of (3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid?
(3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 496.48 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87136534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).