(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide

C25H39N3O2 — CID 11796018

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide
SMILESCCCCC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)c1ccccc1
InChIInChI=1S/C25H39N3O2/c1-2-3-8-21(20-9-5-4-6-10-20)17-24(29)28-16-7-11-23(28)25(30)27-18-19-12-14-22(26)15-13-19/h4-6,9-10,19,21-23H,2-3,7-8,11-18,26H2,1H3,(H,27,30)/t19?,21?,22?,23-/m0/s1
InChIKeyYCRDUOBIMYIMRS-ZEVSTDPBSA-N
MW413.61 g/mol
LogP3.98
Rot. Bonds9

About (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide

(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide (PubChem CID 11796018) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide
PubChem CID11796018
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide
SMILESCCCCC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)c1ccccc1
InChIInChI=1S/C25H39N3O2/c1-2-3-8-21(20-9-5-4-6-10-20)17-24(29)28-16-7-11-23(28)25(30)27-18-19-12-14-22(26)15-13-19/h4-6,9-10,19,21-23H,2-3,7-8,11-18,26H2,1H3,(H,27,30)/t19?,21?,22?,23-/m0/s1
InChIKeyYCRDUOBIMYIMRS-ZEVSTDPBSA-N
XLogP3.98
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide (CID 11796018) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide is CCCCC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)c1ccccc1.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide?
The InChIKey is YCRDUOBIMYIMRS-ZEVSTDPBSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-2-3-8-21(20-9-5-4-6-10-20)17-24(29)28-16-7-11-23(28)25(30)27-18-19-12-14-22(26)15-13-19/h4-6,9-10,19,21-23H,2-3,7-8,11-18,26H2,1H3,(H,27,30)/t19?,21?,22?,23-/m0/s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide has a molecular weight of 413.61 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenylheptanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11796018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).