methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate

C34H41F3N4O7S — CID 59280357

IUPACmethyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate
SMILESCCCN([C@@H](CCC[C@@H](NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)C(F)(F)F)C(=O)OC)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C34H41F3N4O7S/c1-4-22-41(49(45,46)26-20-18-25(38)19-21-26)27(32(43)47-2)16-11-17-28(34(35,36)37)39-31(42)30(40-33(44)48-3)29(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,18-21,27-30H,4,11,16-17,22,38H2,1-3H3,(H,39,42)(H,40,44)/t27-,28+,30-/m0/s1
InChIKeySAZYZTOTXBFUSM-LXQNXJGFSA-N
MW706.78 g/mol
LogP4.99
Rot. Bonds16

About methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate

methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate (PubChem CID 59280357) has the molecular formula C34H41F3N4O7S and a molecular weight of 706.78 g/mol. Its IUPAC name is methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate
PubChem CID59280357
Molecular FormulaC34H41F3N4O7S
Molecular Weight706.78 g/mol
Exact Mass706.26
IUPAC Namemethyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate
SMILESCCCN([C@@H](CCC[C@@H](NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)C(F)(F)F)C(=O)OC)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C34H41F3N4O7S/c1-4-22-41(49(45,46)26-20-18-25(38)19-21-26)27(32(43)47-2)16-11-17-28(34(35,36)37)39-31(42)30(40-33(44)48-3)29(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,18-21,27-30H,4,11,16-17,22,38H2,1-3H3,(H,39,42)(H,40,44)/t27-,28+,30-/m0/s1
InChIKeySAZYZTOTXBFUSM-LXQNXJGFSA-N
XLogP4.99
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.78
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate?
The IUPAC name of methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate (CID 59280357) is methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate.
What is the SMILES notation for methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate?
The canonical SMILES for methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate is CCCN([C@@H](CCC[C@@H](NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)C(F)(F)F)C(=O)OC)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate?
The InChIKey is SAZYZTOTXBFUSM-LXQNXJGFSA-N. The full InChI is InChI=1S/C34H41F3N4O7S/c1-4-22-41(49(45,46)26-20-18-25(38)19-21-26)27(32(43)47-2)16-11-17-28(34(35,36)37)39-31(42)30(40-33(44)48-3)29(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,18-21,27-30H,4,11,16-17,22,38H2,1-3H3,(H,39,42)(H,40,44)/t27-,28+,30-/m0/s1.
What are the key properties of methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate?
methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate has a molecular weight of 706.78 g/mol, XLogP of 4.99, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-2-[(4-aminophenyl)sulfonyl-propylamino]-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoate is sourced from PubChem (CID 59280357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).