tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

C23H39N3O6 — CID 70393484

IUPACtert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESCCOC(=O)[C@@H](CCC(C)C)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C23H39N3O6/c1-7-31-21(29)17(11-10-15(2)3)24-16-12-13-19(27)25-14-8-9-18(26(25)20(16)28)22(30)32-23(4,5)6/h15-18,24H,7-14H2,1-6H3/t16-,17+,18-/m0/s1
InChIKeyBFWLZIWNLCSHGP-KSZLIROESA-N
MW453.58 g/mol
LogP2.18
Rot. Bonds8

About tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (PubChem CID 70393484) has the molecular formula C23H39N3O6 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
PubChem CID70393484
Molecular FormulaC23H39N3O6
Molecular Weight453.58 g/mol
Exact Mass453.28
IUPAC Nametert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESCCOC(=O)[C@@H](CCC(C)C)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C23H39N3O6/c1-7-31-21(29)17(11-10-15(2)3)24-16-12-13-19(27)25-14-8-9-18(26(25)20(16)28)22(30)32-23(4,5)6/h15-18,24H,7-14H2,1-6H3/t16-,17+,18-/m0/s1
InChIKeyBFWLZIWNLCSHGP-KSZLIROESA-N
XLogP2.18
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The IUPAC name of tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (CID 70393484) is tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The canonical SMILES for tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is CCOC(=O)[C@@H](CCC(C)C)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The InChIKey is BFWLZIWNLCSHGP-KSZLIROESA-N. The full InChI is InChI=1S/C23H39N3O6/c1-7-31-21(29)17(11-10-15(2)3)24-16-12-13-19(27)25-14-8-9-18(26(25)20(16)28)22(30)32-23(4,5)6/h15-18,24H,7-14H2,1-6H3/t16-,17+,18-/m0/s1.
What are the key properties of tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is sourced from PubChem (CID 70393484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).