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

C48H63N7O6 — CID 167434617

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

(3S,4S)-1-[[4-[[(2R)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167434617) has the molecular formula C48H63N7O6 and a molecular weight of 834.07 g/mol. Its IUPAC name is (3S,4S)-1-[[4-[[(2R)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[[4-[[(2R)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167434617
• Molecular Formula: C48H63N7O6
• Molecular Weight: 834.07 g/mol
• Exact Mass: 833.48
• IUPAC Name: (3S,4S)-1-[[4-[[(2R)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCNC(=O)[C@@H](CNC(=O)CCCCCC)NC(=O)c1ccc(C(=O)NN2C[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/C48H63N7O6/c1-3-5-7-15-21-43(56)50-29-42(48(61)49-26-16-8-6-4-2)53-44(57)34-22-24-35(25-23-34)45(58)54-55-30-38(46(59)51-40-27-36(40)32-17-11-9-12-18-32)39(31-55)47(60)52-41-28-37(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,49,61)(H,50,56)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t36-,37-,38-,39-,40+,41+,42-/m1/s1
• InChIKey: LBPKUODGDKCVSN-NQFKAYPHSA-N
• XLogP: 5.11
• TPSA: 177.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.07
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (3S,4S)-1-[[4-[[(2R)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167434617) is (3S,4S)-1-[[4-[[(2R)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

What is the SMILES notation for (3S,4S)-1-[[4-[[(2R)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for (3S,4S)-1-[[4-[[(2R)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCNC(=O)[C@@H](CNC(=O)CCCCCC)NC(=O)c1ccc(C(=O)NN2C[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)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The InChIKey is LBPKUODGDKCVSN-NQFKAYPHSA-N. The full InChI is InChI=1S/C48H63N7O6/c1-3-5-7-15-21-43(56)50-29-42(48(61)49-26-16-8-6-4-2)53-44(57)34-22-24-35(25-23-34)45(58)54-55-30-38(46(59)51-40-27-36(40)32-17-11-9-12-18-32)39(31-55)47(60)52-41-28-37(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,49,61)(H,50,56)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t36-,37-,38-,39-,40+,41+,42-/m1/s1.

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

(3S,4S)-1-[[4-[[(2R)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 834.07 g/mol, XLogP of 5.11, 23 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[[4-[[(2R)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167434617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).