(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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid

C31H33N5O8 — CID 54036533

IUPAC(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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
SMILESCc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN4C(=O)CC[C@H](NC(=O)CCc5ccccc5)C(=O)N34)oc12
InChIInChI=1S/C31H33N5O8/c1-18-7-5-10-20-28(18)44-30(34-20)27(41)22(17-26(39)40)33-29(42)23-11-6-16-35-25(38)15-13-21(31(43)36(23)35)32-24(37)14-12-19-8-3-2-4-9-19/h2-5,7-10,21-23H,6,11-17H2,1H3,(H,32,37)(H,33,42)(H,39,40)/t21-,22-,23-/m0/s1
InChIKeySYGQPEVXUBHAEU-VABKMULXSA-N
MW603.63 g/mol
LogP1.92
Rot. Bonds10

About (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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid

(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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid (PubChem CID 54036533) has the molecular formula C31H33N5O8 and a molecular weight of 603.63 g/mol. Its IUPAC name is (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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
PubChem CID54036533
Molecular FormulaC31H33N5O8
Molecular Weight603.63 g/mol
Exact Mass603.23
IUPAC Name(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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
SMILESCc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN4C(=O)CC[C@H](NC(=O)CCc5ccccc5)C(=O)N34)oc12
InChIInChI=1S/C31H33N5O8/c1-18-7-5-10-20-28(18)44-30(34-20)27(41)22(17-26(39)40)33-29(42)23-11-6-16-35-25(38)15-13-21(31(43)36(23)35)32-24(37)14-12-19-8-3-2-4-9-19/h2-5,7-10,21-23H,6,11-17H2,1H3,(H,32,37)(H,33,42)(H,39,40)/t21-,22-,23-/m0/s1
InChIKeySYGQPEVXUBHAEU-VABKMULXSA-N
XLogP1.92
TPSA179.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.63
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-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;(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-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
CID 90954417
(3S)-5-[(2-chlorophenyl)methylsulfanyl]-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-oxopentanoic acid;(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-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(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;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid
CID 161249635
(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
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 58357182
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
CID 58982543
(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide
CID 54039467
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59961042
tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 59457043
(3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
CID 59902629
(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide
CID 58982551
(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 157134321
3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid
CID 22954942

Frequently Asked Questions

What is the IUPAC name of (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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?
The IUPAC name of (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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid (CID 54036533) is (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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for (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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?
The canonical SMILES for (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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid is Cc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN4C(=O)CC[C@H](NC(=O)CCc5ccccc5)C(=O)N34)oc12.
What is the InChIKey of (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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?
The InChIKey is SYGQPEVXUBHAEU-VABKMULXSA-N. The full InChI is InChI=1S/C31H33N5O8/c1-18-7-5-10-20-28(18)44-30(34-20)27(41)22(17-26(39)40)33-29(42)23-11-6-16-35-25(38)15-13-21(31(43)36(23)35)32-24(37)14-12-19-8-3-2-4-9-19/h2-5,7-10,21-23H,6,11-17H2,1H3,(H,32,37)(H,33,42)(H,39,40)/t21-,22-,23-/m0/s1.
What are the key properties of (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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?
(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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid has a molecular weight of 603.63 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 54036533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).