(3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

C52H70N6O6 — CID 167356892

About (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356892) has the molecular formula C52H70N6O6 and a molecular weight of 875.17 g/mol. Its IUPAC name is (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167356892
• Molecular Formula: C52H70N6O6
• Molecular Weight: 875.17 g/mol
• Exact Mass: 874.54
• IUPAC Name: (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCCNC(=O)[C@H](CNC(=O)c1ccc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)cc1)NC(=O)CCCCCCCC
• InChI: InChI=1S/C52H70N6O6/c1-3-5-7-9-11-19-25-47(59)55-46(51(63)53-30-20-12-10-8-6-4-2)33-54-48(60)38-26-28-39(29-27-38)52(64)58-34-42(49(61)56-44-31-40(44)36-21-15-13-16-22-36)43(35-58)50(62)57-45-32-41(45)37-23-17-14-18-24-37/h13-18,21-24,26-29,40-46H,3-12,19-20,25,30-35H2,1-2H3,(H,53,63)(H,54,60)(H,55,59)(H,56,61)(H,57,62)/t40-,41-,42-,43-,44+,45+,46+/m1/s1
• InChIKey: ZQUCDONQXRJCLW-GCCIFAADSA-N
• XLogP: 7.16
• TPSA: 165.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.17
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167356892) is (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

What is the SMILES notation for (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCNC(=O)[C@H](CNC(=O)c1ccc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)cc1)NC(=O)CCCCCCCC.

What is the InChIKey of (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The InChIKey is ZQUCDONQXRJCLW-GCCIFAADSA-N. The full InChI is InChI=1S/C52H70N6O6/c1-3-5-7-9-11-19-25-47(59)55-46(51(63)53-30-20-12-10-8-6-4-2)33-54-48(60)38-26-28-39(29-27-38)52(64)58-34-42(49(61)56-44-31-40(44)36-21-15-13-16-22-36)43(35-58)50(62)57-45-32-41(45)37-23-17-14-18-24-37/h13-18,21-24,26-29,40-46H,3-12,19-20,25,30-35H2,1-2H3,(H,53,63)(H,54,60)(H,55,59)(H,56,61)(H,57,62)/t40-,41-,42-,43-,44+,45+,46+/m1/s1.

What are the key properties of (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

(3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 875.17 g/mol, XLogP of 7.16, 26 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).