(3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide

C52H69F3N6O5 — CID 167526132

About (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167526132) has the molecular formula C52H69F3N6O5 and a molecular weight of 915.15 g/mol. Its IUPAC name is (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167526132
• Molecular Formula: C52H69F3N6O5
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.53
• IUPAC Name: (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCCCCCCCNC(=O)N[C@H]1CN(C(c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C(F)(F)F)C[C@@H]1OC
• InChI: InChI=1S/C52H69F3N6O5/c1-3-4-5-6-7-8-9-10-11-12-19-28-56-51(65)59-45-33-60(34-46(45)66-2)47(52(53,54)55)37-24-26-38(27-25-37)50(64)61-31-41(48(62)57-43-29-39(43)35-20-15-13-16-21-35)42(32-61)49(63)58-44-30-40(44)36-22-17-14-18-23-36/h13-18,20-27,39-47H,3-12,19,28-34H2,1-2H3,(H,57,62)(H,58,63)(H2,56,59,65)/t39-,40-,41-,42-,43+,44+,45+,46+,47?/m1/s1
• InChIKey: YPXXBDUWMTURHN-BDNKVMDXSA-N
• XLogP: 8.63
• TPSA: 132.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
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)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide (CID 167526132) is (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide.

What is the SMILES notation for (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCCCCCCNC(=O)N[C@H]1CN(C(c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C(F)(F)F)C[C@@H]1OC.

What is the InChIKey of (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

The InChIKey is YPXXBDUWMTURHN-BDNKVMDXSA-N. The full InChI is InChI=1S/C52H69F3N6O5/c1-3-4-5-6-7-8-9-10-11-12-19-28-56-51(65)59-45-33-60(34-46(45)66-2)47(52(53,54)55)37-24-26-38(27-25-37)50(64)61-31-41(48(62)57-43-29-39(43)35-20-15-13-16-21-35)42(32-61)49(63)58-44-30-40(44)36-22-17-14-18-23-36/h13-18,20-27,39-47H,3-12,19,28-34H2,1-2H3,(H,57,62)(H,58,63)(H2,56,59,65)/t39-,40-,41-,42-,43+,44+,45+,46+,47?/m1/s1.

What are the key properties of (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

(3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 915.15 g/mol, XLogP of 8.63, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167526132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).