(3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid

C22H27N5O7 — CID 89169307

IUPAC(3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)/C=C/c3ccncc3)C(=O)N12
InChIInChI=1S/C22H27N5O7/c28-13-15(12-20(31)32)24-21(33)17-2-1-11-26-19(30)6-4-16(22(34)27(17)26)25-18(29)5-3-14-7-9-23-10-8-14/h3,5,7-10,13,15-17,21,24,33H,1-2,4,6,11-12H2,(H,25,29)(H,31,32)/b5-3+/t15-,16-,17-,21?/m0/s1
InChIKeyFBBRSSPDKAYFMA-IAWGNSLISA-N
MW473.49 g/mol
LogP-0.94
Rot. Bonds9

About (3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid

(3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid (PubChem CID 89169307) has the molecular formula C22H27N5O7 and a molecular weight of 473.49 g/mol. Its IUPAC name is (3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid
PubChem CID89169307
Molecular FormulaC22H27N5O7
Molecular Weight473.49 g/mol
Exact Mass473.19
IUPAC Name(3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)/C=C/c3ccncc3)C(=O)N12
InChIInChI=1S/C22H27N5O7/c28-13-15(12-20(31)32)24-21(33)17-2-1-11-26-19(30)6-4-16(22(34)27(17)26)25-18(29)5-3-14-7-9-23-10-8-14/h3,5,7-10,13,15-17,21,24,33H,1-2,4,6,11-12H2,(H,25,29)(H,31,32)/b5-3+/t15-,16-,17-,21?/m0/s1
InChIKeyFBBRSSPDKAYFMA-IAWGNSLISA-N
XLogP-0.94
TPSA169.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid (CID 89169307) is (3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]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/c3ccncc3)C(=O)N12.
What is the InChIKey of (3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid?
The InChIKey is FBBRSSPDKAYFMA-IAWGNSLISA-N. The full InChI is InChI=1S/C22H27N5O7/c28-13-15(12-20(31)32)24-21(33)17-2-1-11-26-19(30)6-4-16(22(34)27(17)26)25-18(29)5-3-14-7-9-23-10-8-14/h3,5,7-10,13,15-17,21,24,33H,1-2,4,6,11-12H2,(H,25,29)(H,31,32)/b5-3+/t15-,16-,17-,21?/m0/s1.
What are the key properties of (3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid?
(3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid has a molecular weight of 473.49 g/mol, XLogP of -0.94, 9 rotatable bonds, 4 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-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-hydroxymethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89169307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).