CID 58998851

C31H43F2N4O6S — CID 58998851

IUPAC—
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)O[C@@H]1CCNC1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H]([NH])Cc1cc(F)cc(F)c1
InChIInChI=1S/C31H43F2N4O6S/c1-3-5-11-44(41,42)20-28(36-31(40)43-26-9-10-35-17-26)30(39)37(18-22-8-6-7-21(4-2)12-22)19-29(38)27(34)15-23-13-24(32)16-25(33)14-23/h6-8,12-14,16,26-29,34-35,38H,3-5,9-11,15,17-20H2,1-2H3,(H,36,40)/t26-,27+,28-,29-/m1/s1
InChIKeyGDQQBVGLVCXXJB-VJLHXPKFSA-N
MW637.77 g/mol
LogP2.78
Rot. Bonds16

About CID 58998851

CID 58998851 (PubChem CID 58998851) has the molecular formula C31H43F2N4O6S and a molecular weight of 637.77 g/mol.

Molecular Properties

Compound NameCID 58998851
PubChem CID58998851
Molecular FormulaC31H43F2N4O6S
Molecular Weight637.77 g/mol
Exact Mass637.29
IUPAC Name—
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)O[C@@H]1CCNC1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H]([NH])Cc1cc(F)cc(F)c1
InChIInChI=1S/C31H43F2N4O6S/c1-3-5-11-44(41,42)20-28(36-31(40)43-26-9-10-35-17-26)30(39)37(18-22-8-6-7-21(4-2)12-22)19-29(38)27(34)15-23-13-24(32)16-25(33)14-23/h6-8,12-14,16,26-29,34-35,38H,3-5,9-11,15,17-20H2,1-2H3,(H,36,40)/t26-,27+,28-,29-/m1/s1
InChIKeyGDQQBVGLVCXXJB-VJLHXPKFSA-N
XLogP2.78
TPSA148.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.77
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide
CID 89259665
[(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate
CID 58998668
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride
CID 161098576
(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2-methoxyacetyl)amino]propanamide
CID 69323228
pyridin-4-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58998731
(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 59756782
pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58998725
methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
CID 161376288
pyridin-4-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;pyridin-4-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 158556634
methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate
CID 154066386
[(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 158748397
methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]carbamate
CID 58998645

Frequently Asked Questions

What is the IUPAC name of CID 58998851?
The IUPAC name of CID 58998851 (CID 58998851) is not available.
What is the SMILES notation for CID 58998851?
The canonical SMILES for CID 58998851 is CCCCS(=O)(=O)C[C@@H](NC(=O)O[C@@H]1CCNC1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H]([NH])Cc1cc(F)cc(F)c1.
What is the InChIKey of CID 58998851?
The InChIKey is GDQQBVGLVCXXJB-VJLHXPKFSA-N. The full InChI is InChI=1S/C31H43F2N4O6S/c1-3-5-11-44(41,42)20-28(36-31(40)43-26-9-10-35-17-26)30(39)37(18-22-8-6-7-21(4-2)12-22)19-29(38)27(34)15-23-13-24(32)16-25(33)14-23/h6-8,12-14,16,26-29,34-35,38H,3-5,9-11,15,17-20H2,1-2H3,(H,36,40)/t26-,27+,28-,29-/m1/s1.
What are the key properties of CID 58998851?
CID 58998851 has a molecular weight of 637.77 g/mol, XLogP of 2.78, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58998851 is sourced from PubChem (CID 58998851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).