(4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C26H28N4O7 — CID 59098423

About (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 59098423) has the molecular formula C26H28N4O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 59098423
• Molecular Formula: C26H28N4O7
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.20
• IUPAC Name: (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: COC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cccc4ccccc34)C(=O)N12
• InChI: InChI=1S/C26H28N4O7/c1-36-26-19(14-22(32)37-26)28-24(34)20-10-5-13-29-21(31)12-11-18(25(35)30(20)29)27-23(33)17-9-4-7-15-6-2-3-8-16(15)17/h2-4,6-9,18-20,26H,5,10-14H2,1H3,(H,27,33)(H,28,34)/t18-,19-,20-,26?/m0/s1
• InChIKey: JTBXVROAOCAQJX-YYGQQRNOSA-N
• XLogP: 0.87
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 59098423) is (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

What is the SMILES notation for (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is COC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cccc4ccccc34)C(=O)N12.

What is the InChIKey of (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is JTBXVROAOCAQJX-YYGQQRNOSA-N. The full InChI is InChI=1S/C26H28N4O7/c1-36-26-19(14-22(32)37-26)28-24(34)20-10-5-13-29-21(31)12-11-18(25(35)30(20)29)27-23(33)17-9-4-7-15-6-2-3-8-16(15)17/h2-4,6-9,18-20,26H,5,10-14H2,1H3,(H,27,33)(H,28,34)/t18-,19-,20-,26?/m0/s1.

What are the key properties of (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

(4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 59098423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).