(2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide

C39H39N5O5 — CID 53257708

About (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53257708) has the molecular formula C39H39N5O5 and a molecular weight of 657.77 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 53257708
• Molecular Formula: C39H39N5O5
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.30
• IUPAC Name: (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C39H39N5O5/c45-35(25-27-9-3-1-4-10-27)43-23-7-13-33(43)38(48)41-30-17-15-29(16-18-30)37(47)40-31-19-21-32(22-20-31)42-39(49)34-14-8-24-44(34)36(46)26-28-11-5-2-6-12-28/h1-6,9-12,15-22,33-34H,7-8,13-14,23-26H2,(H,40,47)(H,41,48)(H,42,49)/t33-,34-/m0/s1
• InChIKey: SFFSHKKQJGZLTD-HEVIKAOCSA-N
• XLogP: 5.28
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide (CID 53257708) is (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1.

What is the InChIKey of (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is SFFSHKKQJGZLTD-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H39N5O5/c45-35(25-27-9-3-1-4-10-27)43-23-7-13-33(43)38(48)41-30-17-15-29(16-18-30)37(47)40-31-19-21-32(22-20-31)42-39(49)34-14-8-24-44(34)36(46)26-28-11-5-2-6-12-28/h1-6,9-12,15-22,33-34H,7-8,13-14,23-26H2,(H,40,47)(H,41,48)(H,42,49)/t33-,34-/m0/s1.

What are the key properties of (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 657.77 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-phenylacetyl)-N-[4-[[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]carbamoyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53257708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).