(8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

C35H47N7O6 — CID 123516333

IUPAC(8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1CC2(C=C(c3ccccc3)NO2)CN1C(=O)[C@@H](NC(=O)NCc1cccnc1)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C35H47N7O6/c1-5-10-25(28(43)31(45)38-24-14-15-24)39-30(44)27-18-35(17-26(41-48-35)23-12-7-6-8-13-23)21-42(27)32(46)29(34(2,3)4)40-33(47)37-20-22-11-9-16-36-19-22/h6-9,11-13,16-17,19,24-25,27-29,41,43H,5,10,14-15,18,20-21H2,1-4H3,(H,38,45)(H,39,44)(H2,37,40,47)/t25-,27-,28?,29+,35?/m0/s1
InChIKeyZXLNNAZLEUPFNQ-LYZIDLDCSA-N
MW661.80 g/mol
LogP2.14
Rot. Bonds12

About (8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

(8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123516333) has the molecular formula C35H47N7O6 and a molecular weight of 661.80 g/mol. Its IUPAC name is (8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
PubChem CID123516333
Molecular FormulaC35H47N7O6
Molecular Weight661.80 g/mol
Exact Mass661.36
IUPAC Name(8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1CC2(C=C(c3ccccc3)NO2)CN1C(=O)[C@@H](NC(=O)NCc1cccnc1)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C35H47N7O6/c1-5-10-25(28(43)31(45)38-24-14-15-24)39-30(44)27-18-35(17-26(41-48-35)23-12-7-6-8-13-23)21-42(27)32(46)29(34(2,3)4)40-33(47)37-20-22-11-9-16-36-19-22/h6-9,11-13,16-17,19,24-25,27-29,41,43H,5,10,14-15,18,20-21H2,1-4H3,(H,38,45)(H,39,44)(H2,37,40,47)/t25-,27-,28?,29+,35?/m0/s1
InChIKeyZXLNNAZLEUPFNQ-LYZIDLDCSA-N
XLogP2.14
TPSA174.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 52.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide 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 (8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?
The IUPAC name of (8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123516333) is (8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.
What is the SMILES notation for (8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?
The canonical SMILES for (8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1CC2(C=C(c3ccccc3)NO2)CN1C(=O)[C@@H](NC(=O)NCc1cccnc1)C(C)(C)C)C(O)C(=O)NC1CC1.
What is the InChIKey of (8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?
The InChIKey is ZXLNNAZLEUPFNQ-LYZIDLDCSA-N. The full InChI is InChI=1S/C35H47N7O6/c1-5-10-25(28(43)31(45)38-24-14-15-24)39-30(44)27-18-35(17-26(41-48-35)23-12-7-6-8-13-23)21-42(27)32(46)29(34(2,3)4)40-33(47)37-20-22-11-9-16-36-19-22/h6-9,11-13,16-17,19,24-25,27-29,41,43H,5,10,14-15,18,20-21H2,1-4H3,(H,38,45)(H,39,44)(H2,37,40,47)/t25-,27-,28?,29+,35?/m0/s1.
What are the key properties of (8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?
(8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 661.80 g/mol, XLogP of 2.14, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123516333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).