(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide

C30H36N4O2 — CID 10767215

IUPAC(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c(C)cc1CN
InChIInChI=1S/C30H36N4O2/c1-20-17-25(21(2)16-24(20)18-31)19-33-29(35)26-14-9-15-34(26)30(36)28(32)27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,16-17,26-28H,9,14-15,18-19,31-32H2,1-2H3,(H,33,35)/t26-,28+/m0/s1
InChIKeyGJDJNBSHKVIDLY-XTEPFMGCSA-N
MW484.64 g/mol
LogP3.53
Rot. Bonds8

About (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 10767215) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID10767215
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c(C)cc1CN
InChIInChI=1S/C30H36N4O2/c1-20-17-25(21(2)16-24(20)18-31)19-33-29(35)26-14-9-15-34(26)30(36)28(32)27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,16-17,26-28H,9,14-15,18-19,31-32H2,1-2H3,(H,33,35)/t26-,28+/m0/s1
InChIKeyGJDJNBSHKVIDLY-XTEPFMGCSA-N
XLogP3.53
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide (CID 10767215) is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c(C)cc1CN.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GJDJNBSHKVIDLY-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-20-17-25(21(2)16-24(20)18-31)19-33-29(35)26-14-9-15-34(26)30(36)28(32)27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,16-17,26-28H,9,14-15,18-19,31-32H2,1-2H3,(H,33,35)/t26-,28+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[[4-(aminomethyl)-2,5-dimethylphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10767215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).