(2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide

C23H37N3O2 — CID 10834106

IUPAC(2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H37N3O2/c24-19-5-3-15(4-6-19)14-25-21(27)20-2-1-7-26(20)22(28)23-11-16-8-17(12-23)10-18(9-16)13-23/h15-20H,1-14,24H2,(H,25,27)/t15?,16?,17?,18?,19?,20-,23?/m0/s1
InChIKeyUXRQJPCPGQNTSH-KJMVQNPESA-N
MW387.57 g/mol
LogP2.83
Rot. Bonds4

About (2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10834106) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is (2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide
PubChem CID10834106
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name(2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H37N3O2/c24-19-5-3-15(4-6-19)14-25-21(27)20-2-1-7-26(20)22(28)23-11-16-8-17(12-23)10-18(9-16)13-23/h15-20H,1-14,24H2,(H,25,27)/t15?,16?,17?,18?,19?,20-,23?/m0/s1
InChIKeyUXRQJPCPGQNTSH-KJMVQNPESA-N
XLogP2.83
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide (CID 10834106) is (2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide is NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of (2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is UXRQJPCPGQNTSH-KJMVQNPESA-N. The full InChI is InChI=1S/C23H37N3O2/c24-19-5-3-15(4-6-19)14-25-21(27)20-2-1-7-26(20)22(28)23-11-16-8-17(12-23)10-18(9-16)13-23/h15-20H,1-14,24H2,(H,25,27)/t15?,16?,17?,18?,19?,20-,23?/m0/s1.
What are the key properties of (2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 387.57 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(adamantane-1-carbonyl)-N-[(4-aminocyclohexyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10834106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).