1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate

C58H72Cl2N6O14 — CID 139547566

IUPAC1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate
SMILESCC(OC(=O)N1CC[C@@H](N)C1)OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2CN(C(=O)OC(C)(C)C)[C@@H]2CCN(C(=O)OC(C)OC(=O)C(C)(C)Oc3ccc(CCNC(=O)c4ccc(Cl)cc4)cc3)C2)cc1
InChIInChI=1S/C58H72Cl2N6O14/c1-36(76-53(71)64-30-26-44(61)34-64)74-51(69)57(6,7)79-47-21-12-39(13-22-47)25-29-63-50(68)48-23-18-43(60)32-41(48)33-66(55(73)80-56(3,4)5)45-27-31-65(35-45)54(72)77-37(2)75-52(70)58(8,9)78-46-19-10-38(11-20-46)24-28-62-49(67)40-14-16-42(59)17-15-40/h10-23,32,36-37,44-45H,24-31,33-35,61H2,1-9H3,(H,62,67)(H,63,68)/t36?,37?,44-,45-/m1/s1
InChIKeyJQDLHWCAYMVCRR-XEZKVVINSA-N
MW1148.15 g/mol
LogP8.85
Rot. Bonds21

About 1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate

1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate (PubChem CID 139547566) has the molecular formula C58H72Cl2N6O14 and a molecular weight of 1148.15 g/mol. Its IUPAC name is 1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate
PubChem CID139547566
Molecular FormulaC58H72Cl2N6O14
Molecular Weight1148.15 g/mol
Exact Mass1146.45
IUPAC Name1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate
SMILESCC(OC(=O)N1CC[C@@H](N)C1)OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2CN(C(=O)OC(C)(C)C)[C@@H]2CCN(C(=O)OC(C)OC(=O)C(C)(C)Oc3ccc(CCNC(=O)c4ccc(Cl)cc4)cc3)C2)cc1
InChIInChI=1S/C58H72Cl2N6O14/c1-36(76-53(71)64-30-26-44(61)34-64)74-51(69)57(6,7)79-47-21-12-39(13-22-47)25-29-63-50(68)48-23-18-43(60)32-41(48)33-66(55(73)80-56(3,4)5)45-27-31-65(35-45)54(72)77-37(2)75-52(70)58(8,9)78-46-19-10-38(11-20-46)24-28-62-49(67)40-14-16-42(59)17-15-40/h10-23,32,36-37,44-45H,24-31,33-35,61H2,1-9H3,(H,62,67)(H,63,68)/t36?,37?,44-,45-/m1/s1
InChIKeyJQDLHWCAYMVCRR-XEZKVVINSA-N
XLogP8.85
TPSA243.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.15
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate?
The IUPAC name of 1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate (CID 139547566) is 1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate.
What is the SMILES notation for 1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate?
The canonical SMILES for 1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate is CC(OC(=O)N1CC[C@@H](N)C1)OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2CN(C(=O)OC(C)(C)C)[C@@H]2CCN(C(=O)OC(C)OC(=O)C(C)(C)Oc3ccc(CCNC(=O)c4ccc(Cl)cc4)cc3)C2)cc1.
What is the InChIKey of 1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate?
The InChIKey is JQDLHWCAYMVCRR-XEZKVVINSA-N. The full InChI is InChI=1S/C58H72Cl2N6O14/c1-36(76-53(71)64-30-26-44(61)34-64)74-51(69)57(6,7)79-47-21-12-39(13-22-47)25-29-63-50(68)48-23-18-43(60)32-41(48)33-66(55(73)80-56(3,4)5)45-27-31-65(35-45)54(72)77-37(2)75-52(70)58(8,9)78-46-19-10-38(11-20-46)24-28-62-49(67)40-14-16-42(59)17-15-40/h10-23,32,36-37,44-45H,24-31,33-35,61H2,1-9H3,(H,62,67)(H,63,68)/t36?,37?,44-,45-/m1/s1.
What are the key properties of 1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate?
1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate has a molecular weight of 1148.15 g/mol, XLogP of 8.85, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate is sourced from PubChem (CID 139547566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).