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

C50H67N7O6 — CID 167356475

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

(3S,4S)-1-[4-[[(2S)-3-(hexylamino)-2-(octylcarbamoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356475) has the molecular formula C50H67N7O6 and a molecular weight of 862.13 g/mol. Its IUPAC name is (3S,4S)-1-[4-[[(2S)-3-(hexylamino)-2-(octylcarbamoylamino)-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-(hexylamino)-2-(octylcarbamoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167356475
• Molecular Formula: C50H67N7O6
• Molecular Weight: 862.13 g/mol
• Exact Mass: 861.52
• IUPAC Name: (3S,4S)-1-[4-[[(2S)-3-(hexylamino)-2-(octylcarbamoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCCNC(=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)NCCCCCC
• InChI: InChI=1S/C50H67N7O6/c1-3-5-7-9-10-18-28-52-50(63)56-44(48(61)51-27-17-8-6-4-2)31-53-45(58)36-23-25-37(26-24-36)49(62)57-32-40(46(59)54-42-29-38(42)34-19-13-11-14-20-34)41(33-57)47(60)55-43-30-39(43)35-21-15-12-16-22-35/h11-16,19-26,38-44H,3-10,17-18,27-33H2,1-2H3,(H,51,61)(H,53,58)(H,54,59)(H,55,60)(H2,52,56,63)/t38-,39-,40-,41-,42+,43+,44+/m1/s1
• InChIKey: VOSCJUVXJVLVMT-MISURBAWSA-N
• XLogP: 6.17
• TPSA: 177.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.13
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	6
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-(hexylamino)-2-(octylcarbamoylamino)-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-(hexylamino)-2-(octylcarbamoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167356475) is (3S,4S)-1-[4-[[(2S)-3-(hexylamino)-2-(octylcarbamoylamino)-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-(hexylamino)-2-(octylcarbamoylamino)-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-(hexylamino)-2-(octylcarbamoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCNC(=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)NCCCCCC.

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

The InChIKey is VOSCJUVXJVLVMT-MISURBAWSA-N. The full InChI is InChI=1S/C50H67N7O6/c1-3-5-7-9-10-18-28-52-50(63)56-44(48(61)51-27-17-8-6-4-2)31-53-45(58)36-23-25-37(26-24-36)49(62)57-32-40(46(59)54-42-29-38(42)34-19-13-11-14-20-34)41(33-57)47(60)55-43-30-39(43)35-21-15-12-16-22-35/h11-16,19-26,38-44H,3-10,17-18,27-33H2,1-2H3,(H,51,61)(H,53,58)(H,54,59)(H,55,60)(H2,52,56,63)/t38-,39-,40-,41-,42+,43+,44+/m1/s1.

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

(3S,4S)-1-[4-[[(2S)-3-(hexylamino)-2-(octylcarbamoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 862.13 g/mol, XLogP of 6.17, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[4-[[(2S)-3-(hexylamino)-2-(octylcarbamoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).