2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid

C27H30ClN5O5 — CID 148982535

About 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid

2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid (PubChem CID 148982535) has the molecular formula C27H30ClN5O5 and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid
• PubChem CID: 148982535
• Molecular Formula: C27H30ClN5O5
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.19
• IUPAC Name: 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid
• SMILES: CCC(CC(=O)N1Cc2nnc(C)n2CC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
• InChI: InChI=1S/C27H30ClN5O5/c1-4-16(17-5-7-21(27(36)37)22(29)11-17)12-25(34)33-14-24-31-30-15(2)32(24)13-19(26(33)35)9-18-10-20(28)6-8-23(18)38-3/h5-8,10-11,16,19H,4,9,12-14,29H2,1-3H3,(H,36,37)
• InChIKey: PWACPYGAMIEDCR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 140.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid?

The IUPAC name of 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid (CID 148982535) is 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid.

What is the SMILES notation for 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid?

The canonical SMILES for 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid is CCC(CC(=O)N1Cc2nnc(C)n2CC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1.

What is the InChIKey of 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid?

The InChIKey is PWACPYGAMIEDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O5/c1-4-16(17-5-7-21(27(36)37)22(29)11-17)12-25(34)33-14-24-31-30-15(2)32(24)13-19(26(33)35)9-18-10-20(28)6-8-23(18)38-3/h5-8,10-11,16,19H,4,9,12-14,29H2,1-3H3,(H,36,37).

What are the key properties of 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid?

2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid has a molecular weight of 540.02 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid is sourced from PubChem (CID 148982535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).