methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate

C33H42ClF3N4O5S — CID 126685227

IUPACmethyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate
SMILESC#CC(N)CCCS(=O)(=O)NC(C)CCc1c(F)cccc1NC(=O)[C@@H](NC(=O)OC)C(c1ccc(Cl)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C33H42ClF3N4O5S/c1-4-25(38)7-6-20-47(44,45)41-21(2)10-15-26-27(35)8-5-9-28(26)39-31(42)30(40-32(43)46-3)29(22-11-13-24(34)14-12-22)23-16-18-33(36,37)19-17-23/h1,5,8-9,11-14,21,23,25,29-30,41H,6-7,10,15-20,38H2,2-3H3,(H,39,42)(H,40,43)/t21?,25?,29?,30-/m0/s1
InChIKeyFKAUJOGPVGSIKF-MPYWPKPFSA-N
MW699.24 g/mol
LogP5.73
Rot. Bonds15

About methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate (PubChem CID 126685227) has the molecular formula C33H42ClF3N4O5S and a molecular weight of 699.24 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate
PubChem CID126685227
Molecular FormulaC33H42ClF3N4O5S
Molecular Weight699.24 g/mol
Exact Mass698.25
IUPAC Namemethyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate
SMILESC#CC(N)CCCS(=O)(=O)NC(C)CCc1c(F)cccc1NC(=O)[C@@H](NC(=O)OC)C(c1ccc(Cl)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C33H42ClF3N4O5S/c1-4-25(38)7-6-20-47(44,45)41-21(2)10-15-26-27(35)8-5-9-28(26)39-31(42)30(40-32(43)46-3)29(22-11-13-24(34)14-12-22)23-16-18-33(36,37)19-17-23/h1,5,8-9,11-14,21,23,25,29-30,41H,6-7,10,15-20,38H2,2-3H3,(H,39,42)(H,40,43)/t21?,25?,29?,30-/m0/s1
InChIKeyFKAUJOGPVGSIKF-MPYWPKPFSA-N
XLogP5.73
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.24
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate (CID 126685227) is methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate is C#CC(N)CCCS(=O)(=O)NC(C)CCc1c(F)cccc1NC(=O)[C@@H](NC(=O)OC)C(c1ccc(Cl)cc1)C1CCC(F)(F)CC1.
What is the InChIKey of methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is FKAUJOGPVGSIKF-MPYWPKPFSA-N. The full InChI is InChI=1S/C33H42ClF3N4O5S/c1-4-25(38)7-6-20-47(44,45)41-21(2)10-15-26-27(35)8-5-9-28(26)39-31(42)30(40-32(43)46-3)29(22-11-13-24(34)14-12-22)23-16-18-33(36,37)19-17-23/h1,5,8-9,11-14,21,23,25,29-30,41H,6-7,10,15-20,38H2,2-3H3,(H,39,42)(H,40,43)/t21?,25?,29?,30-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 699.24 g/mol, XLogP of 5.73, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[3-(4-aminohex-5-ynylsulfonylamino)butyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126685227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).