(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

C23H26N4O7 — CID 59947833

IUPAC(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)/C=C/c3ccccc3)C(=O)N12
InChIInChI=1S/C23H26N4O7/c28-14-16(13-21(31)32)24-22(33)18-7-4-12-26-20(30)11-9-17(23(34)27(18)26)25-19(29)10-8-15-5-2-1-3-6-15/h1-3,5-6,8,10,14,16-18H,4,7,9,11-13H2,(H,24,33)(H,25,29)(H,31,32)/b10-8+/t16-,17-,18-/m0/s1
InChIKeyRLYRTAOUKVUGLS-OHNRDBALSA-N
MW470.48 g/mol
LogP-0.13
Rot. Bonds8

About (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59947833) has the molecular formula C23H26N4O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59947833
Molecular FormulaC23H26N4O7
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Name(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)/C=C/c3ccccc3)C(=O)N12
InChIInChI=1S/C23H26N4O7/c28-14-16(13-21(31)32)24-22(33)18-7-4-12-26-20(30)11-9-17(23(34)27(18)26)25-19(29)10-8-15-5-2-1-3-6-15/h1-3,5-6,8,10,14,16-18H,4,7,9,11-13H2,(H,24,33)(H,25,29)(H,31,32)/b10-8+/t16-,17-,18-/m0/s1
InChIKeyRLYRTAOUKVUGLS-OHNRDBALSA-N
XLogP-0.13
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 59947833) is (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)/C=C/c3ccccc3)C(=O)N12.
What is the InChIKey of (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is RLYRTAOUKVUGLS-OHNRDBALSA-N. The full InChI is InChI=1S/C23H26N4O7/c28-14-16(13-21(31)32)24-22(33)18-7-4-12-26-20(30)11-9-17(23(34)27(18)26)25-19(29)10-8-15-5-2-1-3-6-15/h1-3,5-6,8,10,14,16-18H,4,7,9,11-13H2,(H,24,33)(H,25,29)(H,31,32)/b10-8+/t16-,17-,18-/m0/s1.
What are the key properties of (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 470.48 g/mol, XLogP of -0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).