N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide

C29H30N4O6 — CID 59947169

About N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide

N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide (PubChem CID 59947169) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide
• PubChem CID: 59947169
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide
• SMILES: CC[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cccc3ccccc23)CN(C(=O)COC)c2ccccc21
• InChI: InChI=1S/C29H30N4O6/c1-3-20(17-34)30-26(35)16-33-25-14-7-6-13-24(25)32(27(36)18-39-2)15-23(29(33)38)31-28(37)22-12-8-10-19-9-4-5-11-21(19)22/h4-14,17,20,23H,3,15-16,18H2,1-2H3,(H,30,35)(H,31,37)/t20-,23-/m0/s1
• InChIKey: NPAKAKAHODLDSS-REWPJTCUSA-N
• XLogP: 2.06
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide?

The IUPAC name of N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide (CID 59947169) is N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide?

The canonical SMILES for N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide is CC[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cccc3ccccc23)CN(C(=O)COC)c2ccccc21.

What is the InChIKey of N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide?

The InChIKey is NPAKAKAHODLDSS-REWPJTCUSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-3-20(17-34)30-26(35)16-33-25-14-7-6-13-24(25)32(27(36)18-39-2)15-23(29(33)38)31-28(37)22-12-8-10-19-9-4-5-11-21(19)22/h4-14,17,20,23H,3,15-16,18H2,1-2H3,(H,30,35)(H,31,37)/t20-,23-/m0/s1.

What are the key properties of N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide?

N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 59947169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).