(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide

C23H35N3O5 — CID 11797044

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CC(=O)N2CCC[C@H]2C(=O)NCC2CCC(N)CC2)cc(OC)c1OC
InChIInChI=1S/C23H35N3O5/c1-29-19-11-16(12-20(30-2)22(19)31-3)13-21(27)26-10-4-5-18(26)23(28)25-14-15-6-8-17(24)9-7-15/h11-12,15,17-18H,4-10,13-14,24H2,1-3H3,(H,25,28)/t15?,17?,18-/m0/s1
InChIKeyPMXVGHZKNTWSIH-VJFUWPCTSA-N
MW433.55 g/mol
LogP1.88
Rot. Bonds8

About (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 11797044) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide
PubChem CID11797044
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CC(=O)N2CCC[C@H]2C(=O)NCC2CCC(N)CC2)cc(OC)c1OC
InChIInChI=1S/C23H35N3O5/c1-29-19-11-16(12-20(30-2)22(19)31-3)13-21(27)26-10-4-5-18(26)23(28)25-14-15-6-8-17(24)9-7-15/h11-12,15,17-18H,4-10,13-14,24H2,1-3H3,(H,25,28)/t15?,17?,18-/m0/s1
InChIKeyPMXVGHZKNTWSIH-VJFUWPCTSA-N
XLogP1.88
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide (CID 11797044) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide is COc1cc(CC(=O)N2CCC[C@H]2C(=O)NCC2CCC(N)CC2)cc(OC)c1OC.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is PMXVGHZKNTWSIH-VJFUWPCTSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-29-19-11-16(12-20(30-2)22(19)31-3)13-21(27)26-10-4-5-18(26)23(28)25-14-15-6-8-17(24)9-7-15/h11-12,15,17-18H,4-10,13-14,24H2,1-3H3,(H,25,28)/t15?,17?,18-/m0/s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11797044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).