tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate

C38H45ClF2N4O6 — CID 177361673

IUPACtert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCCNC(=O)OC(C)(C)C)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C38H45ClF2N4O6/c1-21-29-28(19-26(40)32(39)31(29)30-25(34(42)46)15-16-27(49-5)33(30)41)50-38(21,23-9-7-6-8-10-23)20-45-24-13-11-22(12-14-24)35(47)43-17-18-44-36(48)51-37(2,3)4/h6-10,15-16,19,21-22,24,45H,11-14,17-18,20H2,1-5H3,(H2,42,46)(H,43,47)(H,44,48)/t21-,22?,24?,38-/m0/s1
InChIKeyDVMURVUUCYCEED-AXXSVWMWSA-N
MW727.25 g/mol
LogP6.57
Rot. Bonds11

About tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate (PubChem CID 177361673) has the molecular formula C38H45ClF2N4O6 and a molecular weight of 727.25 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate
PubChem CID177361673
Molecular FormulaC38H45ClF2N4O6
Molecular Weight727.25 g/mol
Exact Mass726.30
IUPAC Nametert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCCNC(=O)OC(C)(C)C)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C38H45ClF2N4O6/c1-21-29-28(19-26(40)32(39)31(29)30-25(34(42)46)15-16-27(49-5)33(30)41)50-38(21,23-9-7-6-8-10-23)20-45-24-13-11-22(12-14-24)35(47)43-17-18-44-36(48)51-37(2,3)4/h6-10,15-16,19,21-22,24,45H,11-14,17-18,20H2,1-5H3,(H2,42,46)(H,43,47)(H,44,48)/t21-,22?,24?,38-/m0/s1
InChIKeyDVMURVUUCYCEED-AXXSVWMWSA-N
XLogP6.57
TPSA141.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.25
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate (CID 177361673) is tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate is COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCCNC(=O)OC(C)(C)C)CC2)(c2ccccc2)O3)c1F.
What is the InChIKey of tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate?
The InChIKey is DVMURVUUCYCEED-AXXSVWMWSA-N. The full InChI is InChI=1S/C38H45ClF2N4O6/c1-21-29-28(19-26(40)32(39)31(29)30-25(34(42)46)15-16-27(49-5)33(30)41)50-38(21,23-9-7-6-8-10-23)20-45-24-13-11-22(12-14-24)35(47)43-17-18-44-36(48)51-37(2,3)4/h6-10,15-16,19,21-22,24,45H,11-14,17-18,20H2,1-5H3,(H2,42,46)(H,43,47)(H,44,48)/t21-,22?,24?,38-/m0/s1.
What are the key properties of tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate has a molecular weight of 727.25 g/mol, XLogP of 6.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 177361673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).