(2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C31H41N7O4 — CID 167175911

IUPAC(2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CCCC3C)C2)cc1
InChIInChI=1S/C31H41N7O4/c1-20-5-4-14-37(20)29(39)13-11-25(32)31(41)38-19-23(15-21-6-9-24(42-3)10-7-21)17-28(38)30(40)33-18-22-8-12-27-26(16-22)34-35-36(27)2/h6-10,12,16,20,23,25,28H,4-5,11,13-15,17-19,32H2,1-3H3,(H,33,40)/t20?,23-,25-,28+/m1/s1
InChIKeyJDLUWZISPBRGCX-NZEBCNANSA-N
MW575.71 g/mol
LogP2.17
Rot. Bonds10

About (2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167175911) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID167175911
Molecular FormulaC31H41N7O4
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC Name(2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CCCC3C)C2)cc1
InChIInChI=1S/C31H41N7O4/c1-20-5-4-14-37(20)29(39)13-11-25(32)31(41)38-19-23(15-21-6-9-24(42-3)10-7-21)17-28(38)30(40)33-18-22-8-12-27-26(16-22)34-35-36(27)2/h6-10,12,16,20,23,25,28H,4-5,11,13-15,17-19,32H2,1-3H3,(H,33,40)/t20?,23-,25-,28+/m1/s1
InChIKeyJDLUWZISPBRGCX-NZEBCNANSA-N
XLogP2.17
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 167175911) is (2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CCCC3C)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is JDLUWZISPBRGCX-NZEBCNANSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-20-5-4-14-37(20)29(39)13-11-25(32)31(41)38-19-23(15-21-6-9-24(42-3)10-7-21)17-28(38)30(40)33-18-22-8-12-27-26(16-22)34-35-36(27)2/h6-10,12,16,20,23,25,28H,4-5,11,13-15,17-19,32H2,1-3H3,(H,33,40)/t20?,23-,25-,28+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167175911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).