(3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide

C39H60N6O6P2 — CID 167356482

IUPAC(3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESCCCCCCCC(=O)N1CC(=O)N(Cc2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4P)[C@H](C(=O)N[C@H]4C[C@@H]4P)C3)cc2)C[C@H]1C(=O)NCCCCCC
InChIInChI=1S/C39H60N6O6P2/c1-3-5-7-9-10-12-34(46)45-24-35(47)43(23-31(45)38(50)40-17-11-8-6-4-2)20-25-13-15-26(16-14-25)39(51)44-21-27(36(48)41-29-18-32(29)52)28(22-44)37(49)42-30-19-33(30)53/h13-16,27-33H,3-12,17-24,52-53H2,1-2H3,(H,40,50)(H,41,48)(H,42,49)/t27-,28-,29+,30+,31+,32+,33+/m1/s1
InChIKeyKIBMGYAQMWWGLT-JREFTJHFSA-N
MW770.89 g/mol
LogP3.24
Rot. Bonds19

About (3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356482) has the molecular formula C39H60N6O6P2 and a molecular weight of 770.89 g/mol. Its IUPAC name is (3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide
PubChem CID167356482
Molecular FormulaC39H60N6O6P2
Molecular Weight770.89 g/mol
Exact Mass770.40
IUPAC Name(3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESCCCCCCCC(=O)N1CC(=O)N(Cc2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4P)[C@H](C(=O)N[C@H]4C[C@@H]4P)C3)cc2)C[C@H]1C(=O)NCCCCCC
InChIInChI=1S/C39H60N6O6P2/c1-3-5-7-9-10-12-34(46)45-24-35(47)43(23-31(45)38(50)40-17-11-8-6-4-2)20-25-13-15-26(16-14-25)39(51)44-21-27(36(48)41-29-18-32(29)52)28(22-44)37(49)42-30-19-33(30)53/h13-16,27-33H,3-12,17-24,52-53H2,1-2H3,(H,40,50)(H,41,48)(H,42,49)/t27-,28-,29+,30+,31+,32+,33+/m1/s1
InChIKeyKIBMGYAQMWWGLT-JREFTJHFSA-N
XLogP3.24
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.89
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356680
(3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168862312
(3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167434613
(3S,4S)-1-[4-[[(3R)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168862308
(3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 167356630
4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide
CID 166871839
formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 175870103
3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154586656
(3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide
CID 167356719
(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide
CID 11591557
(3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356867
methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate
CID 167357076

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167356482) is (3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCC(=O)N1CC(=O)N(Cc2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4P)[C@H](C(=O)N[C@H]4C[C@@H]4P)C3)cc2)C[C@H]1C(=O)NCCCCCC.
What is the InChIKey of (3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is KIBMGYAQMWWGLT-JREFTJHFSA-N. The full InChI is InChI=1S/C39H60N6O6P2/c1-3-5-7-9-10-12-34(46)45-24-35(47)43(23-31(45)38(50)40-17-11-8-6-4-2)20-25-13-15-26(16-14-25)39(51)44-21-27(36(48)41-29-18-32(29)52)28(22-44)37(49)42-30-19-33(30)53/h13-16,27-33H,3-12,17-24,52-53H2,1-2H3,(H,40,50)(H,41,48)(H,42,49)/t27-,28-,29+,30+,31+,32+,33+/m1/s1.
What are the key properties of (3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
(3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 770.89 g/mol, XLogP of 3.24, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-[[(5S)-5-(hexylcarbamoyl)-4-octanoyl-2-oxopiperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2S)-2-phosphanylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).