(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H35N7O4 — CID 169193161

IUPAC(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)NC(C#N)c3cncc4cccnc34)N(C(=O)[C@H](Cc3ccccn3)NC(=O)CC3CCOC3)C[C@@H]21
InChIInChI=1S/C32H35N7O4/c1-32(2)23-17-39(31(42)24(13-21-7-3-4-9-35-21)37-26(40)12-19-8-11-43-18-19)29(27(23)32)30(41)38-25(14-33)22-16-34-15-20-6-5-10-36-28(20)22/h3-7,9-10,15-16,19,23-25,27,29H,8,11-13,17-18H2,1-2H3,(H,37,40)(H,38,41)/t19?,23-,24-,25?,27-,29-/m0/s1
InChIKeyMWTPSUKWDSFBPU-AFSRNLINSA-N
MW581.68 g/mol
LogP2.34
Rot. Bonds9

About (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193161) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193161
Molecular FormulaC32H35N7O4
Molecular Weight581.68 g/mol
Exact Mass581.28
IUPAC Name(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)NC(C#N)c3cncc4cccnc34)N(C(=O)[C@H](Cc3ccccn3)NC(=O)CC3CCOC3)C[C@@H]21
InChIInChI=1S/C32H35N7O4/c1-32(2)23-17-39(31(42)24(13-21-7-3-4-9-35-21)37-26(40)12-19-8-11-43-18-19)29(27(23)32)30(41)38-25(14-33)22-16-34-15-20-6-5-10-36-28(20)22/h3-7,9-10,15-16,19,23-25,27,29H,8,11-13,17-18H2,1-2H3,(H,37,40)(H,38,41)/t19?,23-,24-,25?,27-,29-/m0/s1
InChIKeyMWTPSUKWDSFBPU-AFSRNLINSA-N
XLogP2.34
TPSA150.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193161) is (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)NC(C#N)c3cncc4cccnc34)N(C(=O)[C@H](Cc3ccccn3)NC(=O)CC3CCOC3)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is MWTPSUKWDSFBPU-AFSRNLINSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-32(2)23-17-39(31(42)24(13-21-7-3-4-9-35-21)37-26(40)12-19-8-11-43-18-19)29(27(23)32)30(41)38-25(14-33)22-16-34-15-20-6-5-10-36-28(20)22/h3-7,9-10,15-16,19,23-25,27,29H,8,11-13,17-18H2,1-2H3,(H,37,40)(H,38,41)/t19?,23-,24-,25?,27-,29-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 581.68 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).