(2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C22H32N6O2 — CID 42348670

IUPAC(2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1C[C@H](n2cnnn2)CN1CC1CCCCC1
InChIInChI=1S/C22H32N6O2/c1-30-21-10-6-5-9-18(21)11-12-23-22(29)20-13-19(28-16-24-25-26-28)15-27(20)14-17-7-3-2-4-8-17/h5-6,9-10,16-17,19-20H,2-4,7-8,11-15H2,1H3,(H,23,29)/t19-,20-/m0/s1
InChIKeyDNJKVQQNESFSIV-PMACEKPBSA-N
MW412.54 g/mol
LogP2.24
Rot. Bonds8

About (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 42348670) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID42348670
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name(2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1C[C@H](n2cnnn2)CN1CC1CCCCC1
InChIInChI=1S/C22H32N6O2/c1-30-21-10-6-5-9-18(21)11-12-23-22(29)20-13-19(28-16-24-25-26-28)15-27(20)14-17-7-3-2-4-8-17/h5-6,9-10,16-17,19-20H,2-4,7-8,11-15H2,1H3,(H,23,29)/t19-,20-/m0/s1
InChIKeyDNJKVQQNESFSIV-PMACEKPBSA-N
XLogP2.24
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 42348670) is (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is COc1ccccc1CCNC(=O)[C@@H]1C[C@H](n2cnnn2)CN1CC1CCCCC1.
What is the InChIKey of (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is DNJKVQQNESFSIV-PMACEKPBSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-30-21-10-6-5-9-18(21)11-12-23-22(29)20-13-19(28-16-24-25-26-28)15-27(20)14-17-7-3-2-4-8-17/h5-6,9-10,16-17,19-20H,2-4,7-8,11-15H2,1H3,(H,23,29)/t19-,20-/m0/s1.
What are the key properties of (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42348670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).