(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide

C31H45N5O5S — CID 70800533

About (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide

(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide (PubChem CID 70800533) has the molecular formula C31H45N5O5S and a molecular weight of 599.80 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide
• PubChem CID: 70800533
• Molecular Formula: C31H45N5O5S
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.31
• IUPAC Name: (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(CN)cc3)N(C(=O)[C@@H](CCC3CCNCC3)NS(C)(=O)=O)C2)cc1
• InChI: InChI=1S/C31H45N5O5S/c1-22-3-5-26(6-4-22)21-41-27-17-29(30(37)34-19-25-9-7-24(18-32)8-10-25)36(20-27)31(38)28(35-42(2,39)40)12-11-23-13-15-33-16-14-23/h3-10,23,27-29,33,35H,11-21,32H2,1-2H3,(H,34,37)/t27-,28-,29+/m1/s1
• InChIKey: CNQVFZRWKSRVFT-NLDZOOGBSA-N
• XLogP: 1.95
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide (CID 70800533) is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide is Cc1ccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(CN)cc3)N(C(=O)[C@@H](CCC3CCNCC3)NS(C)(=O)=O)C2)cc1.

What is the InChIKey of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide?

The InChIKey is CNQVFZRWKSRVFT-NLDZOOGBSA-N. The full InChI is InChI=1S/C31H45N5O5S/c1-22-3-5-26(6-4-22)21-41-27-17-29(30(37)34-19-25-9-7-24(18-32)8-10-25)36(20-27)31(38)28(35-42(2,39)40)12-11-23-13-15-33-16-14-23/h3-10,23,27-29,33,35H,11-21,32H2,1-2H3,(H,34,37)/t27-,28-,29+/m1/s1.

What are the key properties of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide?

(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide has a molecular weight of 599.80 g/mol, XLogP of 1.95, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-4-[(4-methylphenyl)methoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70800533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).