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

C46H58N6O6 — CID 167356710

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

(3S,4S)-1-[4-[[(2S)-3-(butylamino)-2-(heptanoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356710) has the molecular formula C46H58N6O6 and a molecular weight of 791.01 g/mol. Its IUPAC name is (3S,4S)-1-[4-[[(2S)-3-(butylamino)-2-(heptanoylamino)-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)-3-(butylamino)-2-(heptanoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167356710
• Molecular Formula: C46H58N6O6
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.44
• IUPAC Name: (3S,4S)-1-[4-[[(2S)-3-(butylamino)-2-(heptanoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCC(=O)N[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)C(=O)NCCCC
• InChI: InChI=1S/C46H58N6O6/c1-3-5-7-14-19-41(53)49-40(45(57)47-24-6-4-2)27-48-42(54)32-20-22-33(23-21-32)46(58)52-28-36(43(55)50-38-25-34(38)30-15-10-8-11-16-30)37(29-52)44(56)51-39-26-35(39)31-17-12-9-13-18-31/h8-13,15-18,20-23,34-40H,3-7,14,19,24-29H2,1-2H3,(H,47,57)(H,48,54)(H,49,53)(H,50,55)(H,51,56)/t34-,35-,36-,37-,38+,39+,40+/m1/s1
• InChIKey: DPSWPFZHZYBKEC-MVSJIHDCSA-N
• XLogP: 4.82
• TPSA: 165.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	4.82
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)-3-(butylamino)-2-(heptanoylamino)-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)-3-(butylamino)-2-(heptanoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167356710) is (3S,4S)-1-[4-[[(2S)-3-(butylamino)-2-(heptanoylamino)-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)-3-(butylamino)-2-(heptanoylamino)-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)-3-(butylamino)-2-(heptanoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCC(=O)N[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)C(=O)NCCCC.

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

The InChIKey is DPSWPFZHZYBKEC-MVSJIHDCSA-N. The full InChI is InChI=1S/C46H58N6O6/c1-3-5-7-14-19-41(53)49-40(45(57)47-24-6-4-2)27-48-42(54)32-20-22-33(23-21-32)46(58)52-28-36(43(55)50-38-25-34(38)30-15-10-8-11-16-30)37(29-52)44(56)51-39-26-35(39)31-17-12-9-13-18-31/h8-13,15-18,20-23,34-40H,3-7,14,19,24-29H2,1-2H3,(H,47,57)(H,48,54)(H,49,53)(H,50,55)(H,51,56)/t34-,35-,36-,37-,38+,39+,40+/m1/s1.

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

(3S,4S)-1-[4-[[(2S)-3-(butylamino)-2-(heptanoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 791.01 g/mol, XLogP of 4.82, 20 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)-3-(butylamino)-2-(heptanoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).