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

C49H64N6O6 — CID 167356708

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

(3S,4S)-1-[4-[[(2R)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356708) has the molecular formula C49H64N6O6 and a molecular weight of 833.09 g/mol. Its IUPAC name is (3S,4S)-1-[4-[[(2R)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[[(2R)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167356708
• Molecular Formula: C49H64N6O6
• Molecular Weight: 833.09 g/mol
• Exact Mass: 832.49
• IUPAC Name: (3S,4S)-1-[4-[[(2R)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCNC(=O)[C@@H](CCNC(=O)CCCCCC)NC(=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
• InChI: InChI=1S/C49H64N6O6/c1-3-5-7-15-21-44(56)50-28-26-41(48(60)51-27-16-8-6-4-2)52-45(57)35-22-24-36(25-23-35)49(61)55-31-39(46(58)53-42-29-37(42)33-17-11-9-12-18-33)40(32-55)47(59)54-43-30-38(43)34-19-13-10-14-20-34/h9-14,17-20,22-25,37-43H,3-8,15-16,21,26-32H2,1-2H3,(H,50,56)(H,51,60)(H,52,57)(H,53,58)(H,54,59)/t37-,38-,39-,40-,41-,42+,43+/m1/s1
• InChIKey: WFXZOMFPTMCDGF-QSCPWTGNSA-N
• XLogP: 5.99
• TPSA: 165.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.09
LogP ≤ 5	5.99
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)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4S)-1-[4-[[(2R)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167356708) is (3S,4S)-1-[4-[[(2R)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]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)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for (3S,4S)-1-[4-[[(2R)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCNC(=O)[C@@H](CCNC(=O)CCCCCC)NC(=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.

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

The InChIKey is WFXZOMFPTMCDGF-QSCPWTGNSA-N. The full InChI is InChI=1S/C49H64N6O6/c1-3-5-7-15-21-44(56)50-28-26-41(48(60)51-27-16-8-6-4-2)52-45(57)35-22-24-36(25-23-35)49(61)55-31-39(46(58)53-42-29-37(42)33-17-11-9-12-18-33)40(32-55)47(59)54-43-30-38(43)34-19-13-10-14-20-34/h9-14,17-20,22-25,37-43H,3-8,15-16,21,26-32H2,1-2H3,(H,50,56)(H,51,60)(H,52,57)(H,53,58)(H,54,59)/t37-,38-,39-,40-,41-,42+,43+/m1/s1.

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

(3S,4S)-1-[4-[[(2R)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 833.09 g/mol, XLogP of 5.99, 23 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)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).