[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate

C85H73Cl3F6N18O15S2 — CID 123301264

IUPAC[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate
SMILESCC(=O)c1cn(CC(=O)N2CC(F)C(CC(=O)c3cn(CC(=O)N4CC(F)C(CC(=O)c5cn(CC(=O)N6CC(F)CC6C(=O)NCc6cccc(Cl)c6F)c6ccc(OC(=O)NCc7cscn7)cc56)C4C(=O)NCc4cccc(Cl)c4F)c4cc(OC(=O)NCc5cscn5)ccc34)C2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCc3nnn[nH]3)ccc12
InChIInChI=1S/C85H73Cl3F6N18O15S2/c1-42(113)57-30-108(66-19-50(11-14-52(57)66)127-85(124)100-28-71-103-105-106-104-71)36-73(117)111-33-63(90)55(78(111)81(120)96-24-44-6-3-9-61(87)76(44)93)21-69(114)58-31-109(67-20-51(12-15-53(58)67)126-84(123)99-27-48-39-129-41-102-48)37-74(118)112-34-64(91)56(79(112)82(121)97-25-45-7-4-10-62(88)77(45)94)22-70(115)59-32-107(65-16-13-49(18-54(59)65)125-83(122)98-26-47-38-128-40-101-47)35-72(116)110-29-46(89)17-68(110)80(119)95-23-43-5-2-8-60(86)75(43)92/h2-16,18-20,30-32,38-41,46,55-56,63-64,68,78-79H,17,21-29,33-37H2,1H3,(H,95,119)(H,96,120)(H,97,121)(H,98,122)(H,99,123)(H,100,124)(H,103,104,105,106)
InChIKeySMIWHNGLXXPOSU-UHFFFAOYSA-N
MW1871.11 g/mol
LogP11.19
Rot. Bonds31

About [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate

[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate (PubChem CID 123301264) has the molecular formula C85H73Cl3F6N18O15S2 and a molecular weight of 1871.11 g/mol. Its IUPAC name is [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate
PubChem CID123301264
Molecular FormulaC85H73Cl3F6N18O15S2
Molecular Weight1871.11 g/mol
Exact Mass1868.39
IUPAC Name[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate
SMILESCC(=O)c1cn(CC(=O)N2CC(F)C(CC(=O)c3cn(CC(=O)N4CC(F)C(CC(=O)c5cn(CC(=O)N6CC(F)CC6C(=O)NCc6cccc(Cl)c6F)c6ccc(OC(=O)NCc7cscn7)cc56)C4C(=O)NCc4cccc(Cl)c4F)c4cc(OC(=O)NCc5cscn5)ccc34)C2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCc3nnn[nH]3)ccc12
InChIInChI=1S/C85H73Cl3F6N18O15S2/c1-42(113)57-30-108(66-19-50(11-14-52(57)66)127-85(124)100-28-71-103-105-106-104-71)36-73(117)111-33-63(90)55(78(111)81(120)96-24-44-6-3-9-61(87)76(44)93)21-69(114)58-31-109(67-20-51(12-15-53(58)67)126-84(123)99-27-48-39-129-41-102-48)37-74(118)112-34-64(91)56(79(112)82(121)97-25-45-7-4-10-62(88)77(45)94)22-70(115)59-32-107(65-16-13-49(18-54(59)65)125-83(122)98-26-47-38-128-40-101-47)35-72(116)110-29-46(89)17-68(110)80(119)95-23-43-5-2-8-60(86)75(43)92/h2-16,18-20,30-32,38-41,46,55-56,63-64,68,78-79H,17,21-29,33-37H2,1H3,(H,95,119)(H,96,120)(H,97,121)(H,98,122)(H,99,123)(H,100,124)(H,103,104,105,106)
InChIKeySMIWHNGLXXPOSU-UHFFFAOYSA-N
XLogP11.19
TPSA409.46 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001871.11
LogP ≤ 511.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate?
The IUPAC name of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate (CID 123301264) is [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate.
What is the SMILES notation for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate?
The canonical SMILES for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate is CC(=O)c1cn(CC(=O)N2CC(F)C(CC(=O)c3cn(CC(=O)N4CC(F)C(CC(=O)c5cn(CC(=O)N6CC(F)CC6C(=O)NCc6cccc(Cl)c6F)c6ccc(OC(=O)NCc7cscn7)cc56)C4C(=O)NCc4cccc(Cl)c4F)c4cc(OC(=O)NCc5cscn5)ccc34)C2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCc3nnn[nH]3)ccc12.
What is the InChIKey of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate?
The InChIKey is SMIWHNGLXXPOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H73Cl3F6N18O15S2/c1-42(113)57-30-108(66-19-50(11-14-52(57)66)127-85(124)100-28-71-103-105-106-104-71)36-73(117)111-33-63(90)55(78(111)81(120)96-24-44-6-3-9-61(87)76(44)93)21-69(114)58-31-109(67-20-51(12-15-53(58)67)126-84(123)99-27-48-39-129-41-102-48)37-74(118)112-34-64(91)56(79(112)82(121)97-25-45-7-4-10-62(88)77(45)94)22-70(115)59-32-107(65-16-13-49(18-54(59)65)125-83(122)98-26-47-38-128-40-101-47)35-72(116)110-29-46(89)17-68(110)80(119)95-23-43-5-2-8-60(86)75(43)92/h2-16,18-20,30-32,38-41,46,55-56,63-64,68,78-79H,17,21-29,33-37H2,1H3,(H,95,119)(H,96,120)(H,97,121)(H,98,122)(H,99,123)(H,100,124)(H,103,104,105,106).
What are the key properties of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate?
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate has a molecular weight of 1871.11 g/mol, XLogP of 11.19, 31 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate is sourced from PubChem (CID 123301264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).