(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

C24H29N5O7 — CID 58357082

IUPAC(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESC=C(C)Nc1ccccc1C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O
InChIInChI=1S/C24H29N5O7/c1-14(2)25-17-7-4-3-6-16(17)22(34)27-18-9-10-20(31)28-11-5-8-19(29(28)24(18)36)23(35)26-15(13-30)12-21(32)33/h3-4,6-7,13,15,18-19,25H,1,5,8-12H2,2H3,(H,26,35)(H,27,34)(H,32,33)/t15-,18-,19-/m0/s1
InChIKeyDEYKKPSRTSAFKS-SNRMKQJTSA-N
MW499.52 g/mol
LogP0.42
Rot. Bonds9

About (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]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-[[2-(prop-1-en-2-ylamino)benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 58357082) has the molecular formula C24H29N5O7 and a molecular weight of 499.52 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]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-[[2-(prop-1-en-2-ylamino)benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID58357082
Molecular FormulaC24H29N5O7
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Name(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESC=C(C)Nc1ccccc1C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O
InChIInChI=1S/C24H29N5O7/c1-14(2)25-17-7-4-3-6-16(17)22(34)27-18-9-10-20(31)28-11-5-8-19(29(28)24(18)36)23(35)26-15(13-30)12-21(32)33/h3-4,6-7,13,15,18-19,25H,1,5,8-12H2,2H3,(H,26,35)(H,27,34)(H,32,33)/t15-,18-,19-/m0/s1
InChIKeyDEYKKPSRTSAFKS-SNRMKQJTSA-N
XLogP0.42
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]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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Launch Full Analysis

Related Compounds

(3S)-3-[[(4S,7R)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947850
(3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947490
(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59121052
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947264
3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 18465762
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947892
(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
(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 54333035
3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 22954883
(3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947823
ethyl (3S)-3-[[(4S,7S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoate
CID 59947819
(3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate
CID 158777803

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]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-[[2-(prop-1-en-2-ylamino)benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 58357082) is (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]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-[[2-(prop-1-en-2-ylamino)benzoyl]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-[[2-(prop-1-en-2-ylamino)benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is C=C(C)Nc1ccccc1C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O.
What is the InChIKey of (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is DEYKKPSRTSAFKS-SNRMKQJTSA-N. The full InChI is InChI=1S/C24H29N5O7/c1-14(2)25-17-7-4-3-6-16(17)22(34)27-18-9-10-20(31)28-11-5-8-19(29(28)24(18)36)23(35)26-15(13-30)12-21(32)33/h3-4,6-7,13,15,18-19,25H,1,5,8-12H2,2H3,(H,26,35)(H,27,34)(H,32,33)/t15-,18-,19-/m0/s1.
What are the key properties of (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]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-[[2-(prop-1-en-2-ylamino)benzoyl]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 499.52 g/mol, XLogP of 0.42, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]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 58357082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).