2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid

C28H35ClN4O6 — CID 160627958

About 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid

2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid (PubChem CID 160627958) has the molecular formula C28H35ClN4O6 and a molecular weight of 564.09 g/mol. Its IUPAC name is 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid
• PubChem CID: 160627958
• Molecular Formula: C28H35ClN4O6
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.26
• IUPAC Name: 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid
• SMILES: [2H]C([2H])([2H])C([2H])([2H])ONC1=NCC(Cc2cc(Cl)ccc2OC)C(=O)N(C(=O)C[C@H](CCC)c2ccc(C(=O)O)c(N)c2)C1
• InChI: InChI=1S/C28H35ClN4O6/c1-4-6-17(18-7-9-22(28(36)37)23(30)13-18)14-26(34)33-16-25(32-39-5-2)31-15-20(27(33)35)11-19-12-21(29)8-10-24(19)38-3/h7-10,12-13,17,20H,4-6,11,14-16,30H2,1-3H3,(H,31,32)(H,36,37)/t17-,20?/m0/s1/i2D3,5D2
• InChIKey: RHOAGKQEVYYEJA-CSEFBMFESA-N
• XLogP: 4.07
• TPSA: 143.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid (CID 160627958) is 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid.

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

The canonical SMILES for 2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid is [2H]C([2H])([2H])C([2H])([2H])ONC1=NCC(Cc2cc(Cl)ccc2OC)C(=O)N(C(=O)C[C@H](CCC)c2ccc(C(=O)O)c(N)c2)C1.

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

The InChIKey is RHOAGKQEVYYEJA-CSEFBMFESA-N. The full InChI is InChI=1S/C28H35ClN4O6/c1-4-6-17(18-7-9-22(28(36)37)23(30)13-18)14-26(34)33-16-25(32-39-5-2)31-15-20(27(33)35)11-19-12-21(29)8-10-24(19)38-3/h7-10,12-13,17,20H,4-6,11,14-16,30H2,1-3H3,(H,31,32)(H,36,37)/t17-,20?/m0/s1/i2D3,5D2.

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

2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid has a molecular weight of 564.09 g/mol, XLogP of 4.07, 12 rotatable bonds, 3 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]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid is sourced from PubChem (CID 160627958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).