N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide

C39H45N7O7 — CID 10010118

IUPACN-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide
SMILESNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C1CCC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIInChI=1S/C39H45N7O7/c40-34(47)29(14-11-26-7-3-1-4-8-26)42-35(48)30(15-12-27-9-5-2-6-10-27)43-36(49)31-17-18-39(19-21-41-22-20-39)46-38(51)44(37(50)45(31)46)24-28-13-16-32-33(23-28)53-25-52-32/h1-10,13,16,23,29-31,41H,11-12,14-15,17-22,24-25H2,(H2,40,47)(H,42,48)(H,43,49)/t29-,30-,31?/m0/s1
InChIKeyPFKVNFAOBMPXFV-XPZBDPFPSA-N
MW723.83 g/mol
LogP1.72
Rot. Bonds13

About N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide

N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide (PubChem CID 10010118) has the molecular formula C39H45N7O7 and a molecular weight of 723.83 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide
PubChem CID10010118
Molecular FormulaC39H45N7O7
Molecular Weight723.83 g/mol
Exact Mass723.34
IUPAC NameN-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide
SMILESNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C1CCC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIInChI=1S/C39H45N7O7/c40-34(47)29(14-11-26-7-3-1-4-8-26)42-35(48)30(15-12-27-9-5-2-6-10-27)43-36(49)31-17-18-39(19-21-41-22-20-39)46-38(51)44(37(50)45(31)46)24-28-13-16-32-33(23-28)53-25-52-32/h1-10,13,16,23,29-31,41H,11-12,14-15,17-22,24-25H2,(H2,40,47)(H,42,48)(H,43,49)/t29-,30-,31?/m0/s1
InChIKeyPFKVNFAOBMPXFV-XPZBDPFPSA-N
XLogP1.72
TPSA180.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide (CID 10010118) is N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide is NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C1CCC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide?
The InChIKey is PFKVNFAOBMPXFV-XPZBDPFPSA-N. The full InChI is InChI=1S/C39H45N7O7/c40-34(47)29(14-11-26-7-3-1-4-8-26)42-35(48)30(15-12-27-9-5-2-6-10-27)43-36(49)31-17-18-39(19-21-41-22-20-39)46-38(51)44(37(50)45(31)46)24-28-13-16-32-33(23-28)53-25-52-32/h1-10,13,16,23,29-31,41H,11-12,14-15,17-22,24-25H2,(H2,40,47)(H,42,48)(H,43,49)/t29-,30-,31?/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide?
N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide has a molecular weight of 723.83 g/mol, XLogP of 1.72, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide is sourced from PubChem (CID 10010118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).