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

C48H62N6O6 — CID 167356667

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

(3S,4S)-1-[4-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356667) has the molecular formula C48H62N6O6 and a molecular weight of 819.06 g/mol. Its IUPAC name is (3S,4S)-1-[4-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-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-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167356667
• Molecular Formula: C48H62N6O6
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.47
• IUPAC Name: (3S,4S)-1-[4-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCNC(=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)CCCCCC
• InChI: InChI=1S/C48H62N6O6/c1-3-5-7-15-21-43(55)51-42(47(59)49-26-16-8-6-4-2)29-50-44(56)34-22-24-35(25-23-34)48(60)54-30-38(45(57)52-40-27-36(40)32-17-11-9-12-18-32)39(31-54)46(58)53-41-28-37(41)33-19-13-10-14-20-33/h9-14,17-20,22-25,36-42H,3-8,15-16,21,26-31H2,1-2H3,(H,49,59)(H,50,56)(H,51,55)(H,52,57)(H,53,58)/t36-,37-,38-,39-,40+,41+,42-/m1/s1
• InChIKey: DNIFKNYKFACHKQ-NQFKAYPHSA-N
• XLogP: 5.60
• TPSA: 165.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.06
LogP ≤ 5	5.60
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-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-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-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167356667) is (3S,4S)-1-[4-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-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-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-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-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCNC(=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)CCCCCC.

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

The InChIKey is DNIFKNYKFACHKQ-NQFKAYPHSA-N. The full InChI is InChI=1S/C48H62N6O6/c1-3-5-7-15-21-43(55)51-42(47(59)49-26-16-8-6-4-2)29-50-44(56)34-22-24-35(25-23-34)48(60)54-30-38(45(57)52-40-27-36(40)32-17-11-9-12-18-32)39(31-54)46(58)53-41-28-37(41)33-19-13-10-14-20-33/h9-14,17-20,22-25,36-42H,3-8,15-16,21,26-31H2,1-2H3,(H,49,59)(H,50,56)(H,51,55)(H,52,57)(H,53,58)/t36-,37-,38-,39-,40+,41+,42-/m1/s1.

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

(3S,4S)-1-[4-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 819.06 g/mol, XLogP of 5.60, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[4-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).