(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid

C23H28N8O8S2 — CID 66756853

IUPAC(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
SMILESCS(=O)(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSc3nnnn3-c3ccccc3)N2C1=O
InChIInChI=1S/C23H28N8O8S2/c1-41(38,39)26-15-9-10-19(33)29-11-5-8-17(31(29)22(15)37)21(36)24-16(12-20(34)35)18(32)13-40-23-25-27-28-30(23)14-6-3-2-4-7-14/h2-4,6-7,15-17,26H,5,8-13H2,1H3,(H,24,36)(H,34,35)/t15-,16-,17-/m0/s1
InChIKeyRQCJBDWZSVLMGB-ULQDDVLXSA-N
MW608.66 g/mol
LogP-1.27
Rot. Bonds11

About (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid

(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid (PubChem CID 66756853) has the molecular formula C23H28N8O8S2 and a molecular weight of 608.66 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
PubChem CID66756853
Molecular FormulaC23H28N8O8S2
Molecular Weight608.66 g/mol
Exact Mass608.15
IUPAC Name(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
SMILESCS(=O)(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSc3nnnn3-c3ccccc3)N2C1=O
InChIInChI=1S/C23H28N8O8S2/c1-41(38,39)26-15-9-10-19(33)29-11-5-8-17(31(29)22(15)37)21(36)24-16(12-20(34)35)18(32)13-40-23-25-27-28-30(23)14-6-3-2-4-7-14/h2-4,6-7,15-17,26H,5,8-13H2,1H3,(H,24,36)(H,34,35)/t15-,16-,17-/m0/s1
InChIKeyRQCJBDWZSVLMGB-ULQDDVLXSA-N
XLogP-1.27
TPSA213.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid?
The IUPAC name of (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid (CID 66756853) is (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid.
What is the SMILES notation for (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid?
The canonical SMILES for (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid is CS(=O)(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSc3nnnn3-c3ccccc3)N2C1=O.
What is the InChIKey of (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid?
The InChIKey is RQCJBDWZSVLMGB-ULQDDVLXSA-N. The full InChI is InChI=1S/C23H28N8O8S2/c1-41(38,39)26-15-9-10-19(33)29-11-5-8-17(31(29)22(15)37)21(36)24-16(12-20(34)35)18(32)13-40-23-25-27-28-30(23)14-6-3-2-4-7-14/h2-4,6-7,15-17,26H,5,8-13H2,1H3,(H,24,36)(H,34,35)/t15-,16-,17-/m0/s1.
What are the key properties of (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid?
(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid has a molecular weight of 608.66 g/mol, XLogP of -1.27, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid is sourced from PubChem (CID 66756853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).