1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide

C51H47Cl2F2N7O8 — CID 129106711

IUPAC1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@@H]3CC(CC(=O)c4cn(CC(=O)N5C[C@@H]6CC[C@@H]6[C@H]5C(=O)NCc5cccc(Cl)c5F)c5cc(O)ccc45)[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12
InChIInChI=1S/C51H47Cl2F2N7O8/c52-37-5-1-3-25(45(37)54)17-57-50(69)47-32-10-7-27(32)19-61(47)42(66)23-59-21-35(33-11-8-30(63)15-39(33)59)41(65)14-28-13-29-20-62(48(44(28)29)51(70)58-18-26-4-2-6-38(53)46(26)55)43(67)24-60-22-36(49(56)68)34-12-9-31(64)16-40(34)60/h1-6,8-9,11-12,15-16,21-22,27-29,32,44,47-48,63-64H,7,10,13-14,17-20,23-24H2,(H2,56,68)(H,57,69)(H,58,70)/t27-,28?,29-,32-,44-,47-,48-/m0/s1
InChIKeyDCZMMORQARXSRU-IYVVRTPVSA-N
MW994.88 g/mol
LogP6.30
Rot. Bonds14

About 1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide

1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide (PubChem CID 129106711) has the molecular formula C51H47Cl2F2N7O8 and a molecular weight of 994.88 g/mol. Its IUPAC name is 1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide
PubChem CID129106711
Molecular FormulaC51H47Cl2F2N7O8
Molecular Weight994.88 g/mol
Exact Mass993.28
IUPAC Name1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@@H]3CC(CC(=O)c4cn(CC(=O)N5C[C@@H]6CC[C@@H]6[C@H]5C(=O)NCc5cccc(Cl)c5F)c5cc(O)ccc45)[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12
InChIInChI=1S/C51H47Cl2F2N7O8/c52-37-5-1-3-25(45(37)54)17-57-50(69)47-32-10-7-27(32)19-61(47)42(66)23-59-21-35(33-11-8-30(63)15-39(33)59)41(65)14-28-13-29-20-62(48(44(28)29)51(70)58-18-26-4-2-6-38(53)46(26)55)43(67)24-60-22-36(49(56)68)34-12-9-31(64)16-40(34)60/h1-6,8-9,11-12,15-16,21-22,27-29,32,44,47-48,63-64H,7,10,13-14,17-20,23-24H2,(H2,56,68)(H,57,69)(H,58,70)/t27-,28?,29-,32-,44-,47-,48-/m0/s1
InChIKeyDCZMMORQARXSRU-IYVVRTPVSA-N
XLogP6.30
TPSA209.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.88
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
The IUPAC name of 1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide (CID 129106711) is 1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
The canonical SMILES for 1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide is NC(=O)c1cn(CC(=O)N2C[C@@H]3CC(CC(=O)c4cn(CC(=O)N5C[C@@H]6CC[C@@H]6[C@H]5C(=O)NCc5cccc(Cl)c5F)c5cc(O)ccc45)[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.
What is the InChIKey of 1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
The InChIKey is DCZMMORQARXSRU-IYVVRTPVSA-N. The full InChI is InChI=1S/C51H47Cl2F2N7O8/c52-37-5-1-3-25(45(37)54)17-57-50(69)47-32-10-7-27(32)19-61(47)42(66)23-59-21-35(33-11-8-30(63)15-39(33)59)41(65)14-28-13-29-20-62(48(44(28)29)51(70)58-18-26-4-2-6-38(53)46(26)55)43(67)24-60-22-36(49(56)68)34-12-9-31(64)16-40(34)60/h1-6,8-9,11-12,15-16,21-22,27-29,32,44,47-48,63-64H,7,10,13-14,17-20,23-24H2,(H2,56,68)(H,57,69)(H,58,70)/t27-,28?,29-,32-,44-,47-,48-/m0/s1.
What are the key properties of 1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide has a molecular weight of 994.88 g/mol, XLogP of 6.30, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-7-[2-[1-[2-[(1S,2S,5R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindol-3-yl]-2-oxoethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide is sourced from PubChem (CID 129106711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).