N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide

C34H45FN4O6S — CID 514007

IUPACN-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCOC1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C34H45FN4O6S/c1-23(2)20-39(46(43,44)29-12-13-30(35)31(36)19-29)28(21-40)9-5-6-15-37-34(42)32(38-33(41)27-14-16-45-22-27)18-24-10-11-25-7-3-4-8-26(25)17-24/h3-4,7-8,10-13,17,19,23,27-28,32,40H,5-6,9,14-16,18,20-22,36H2,1-2H3,(H,37,42)(H,38,41)/t27?,28-,32-/m0/s1
InChIKeyJKDYXILHQZJPBA-HXXDBUBKSA-N
MW656.82 g/mol
LogP3.62
Rot. Bonds16

About N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide

N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide (PubChem CID 514007) has the molecular formula C34H45FN4O6S and a molecular weight of 656.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide
PubChem CID514007
Molecular FormulaC34H45FN4O6S
Molecular Weight656.82 g/mol
Exact Mass656.30
IUPAC NameN-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCOC1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C34H45FN4O6S/c1-23(2)20-39(46(43,44)29-12-13-30(35)31(36)19-29)28(21-40)9-5-6-15-37-34(42)32(38-33(41)27-14-16-45-22-27)18-24-10-11-25-7-3-4-8-26(25)17-24/h3-4,7-8,10-13,17,19,23,27-28,32,40H,5-6,9,14-16,18,20-22,36H2,1-2H3,(H,37,42)(H,38,41)/t27?,28-,32-/m0/s1
InChIKeyJKDYXILHQZJPBA-HXXDBUBKSA-N
XLogP3.62
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.82
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide (CID 514007) is N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide is CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCOC1)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide?
The InChIKey is JKDYXILHQZJPBA-HXXDBUBKSA-N. The full InChI is InChI=1S/C34H45FN4O6S/c1-23(2)20-39(46(43,44)29-12-13-30(35)31(36)19-29)28(21-40)9-5-6-15-37-34(42)32(38-33(41)27-14-16-45-22-27)18-24-10-11-25-7-3-4-8-26(25)17-24/h3-4,7-8,10-13,17,19,23,27-28,32,40H,5-6,9,14-16,18,20-22,36H2,1-2H3,(H,37,42)(H,38,41)/t27?,28-,32-/m0/s1.
What are the key properties of N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide?
N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide has a molecular weight of 656.82 g/mol, XLogP of 3.62, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(5S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]oxolane-3-carboxamide is sourced from PubChem (CID 514007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).