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

C51H69N7O6 — CID 167357065

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

(3S,4S)-1-[4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167357065) has the molecular formula C51H69N7O6 and a molecular weight of 876.16 g/mol. Its IUPAC name is (3S,4S)-1-[4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167357065
• Molecular Formula: C51H69N7O6
• Molecular Weight: 876.16 g/mol
• Exact Mass: 875.53
• IUPAC Name: (3S,4S)-1-[4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCCCC(=O)N[C@@H](CNC(=O)Nc1ccc(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/C51H69N7O6/c1-3-5-7-9-10-11-18-24-46(59)55-45(49(62)52-29-19-8-6-4-2)32-53-51(64)54-38-27-25-37(26-28-38)50(63)58-33-41(47(60)56-43-30-39(43)35-20-14-12-15-21-35)42(34-58)48(61)57-44-31-40(44)36-22-16-13-17-23-36/h12-17,20-23,25-28,39-45H,3-11,18-19,24,29-34H2,1-2H3,(H,52,62)(H,55,59)(H,56,60)(H,57,61)(H2,53,54,64)/t39-,40-,41-,42-,43+,44+,45+/m1/s1
• InChIKey: XVVRAKTYHDWJEO-JDBHZZTOSA-N
• XLogP: 7.16
• TPSA: 177.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.16
LogP ≤ 5	7.16
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)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4S)-1-[4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167357065) is (3S,4S)-1-[4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]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)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for (3S,4S)-1-[4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCCC(=O)N[C@@H](CNC(=O)Nc1ccc(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)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The InChIKey is XVVRAKTYHDWJEO-JDBHZZTOSA-N. The full InChI is InChI=1S/C51H69N7O6/c1-3-5-7-9-10-11-18-24-46(59)55-45(49(62)52-29-19-8-6-4-2)32-53-51(64)54-38-27-25-37(26-28-38)50(63)58-33-41(47(60)56-43-30-39(43)35-20-14-12-15-21-35)42(34-58)48(61)57-44-31-40(44)36-22-16-13-17-23-36/h12-17,20-23,25-28,39-45H,3-11,18-19,24,29-34H2,1-2H3,(H,52,62)(H,55,59)(H,56,60)(H,57,61)(H2,53,54,64)/t39-,40-,41-,42-,43+,44+,45+/m1/s1.

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

(3S,4S)-1-[4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 876.16 g/mol, XLogP of 7.16, 25 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)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167357065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).