(1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C18H27N5O3 — CID 170164555

About (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170164555) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 170164555
• Molecular Formula: C18H27N5O3
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.21
• IUPAC Name: (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)C[C@@H]1CCNC1=O)C2(C)C
• InChI: InChI=1S/C18H27N5O3/c1-9(20)17(26)23-8-12-13(18(12,2)3)14(23)16(25)22-11(7-19)6-10-4-5-21-15(10)24/h9-14H,4-6,8,20H2,1-3H3,(H,21,24)(H,22,25)/t9?,10-,11?,12-,13-,14-/m0/s1
• InChIKey: ZRMDKTYVALPZRT-LNQOSFKHSA-N
• XLogP: -0.65
• TPSA: 128.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170164555) is (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)C[C@@H]1CCNC1=O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ZRMDKTYVALPZRT-LNQOSFKHSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-9(20)17(26)23-8-12-13(18(12,2)3)14(23)16(25)22-11(7-19)6-10-4-5-21-15(10)24/h9-14H,4-6,8,20H2,1-3H3,(H,21,24)(H,22,25)/t9?,10-,11?,12-,13-,14-/m0/s1.

What are the key properties of (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of -0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170164555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).