N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C29H40F2N4O6S — CID 58651488

IUPACN-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCCCCSC[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)[C@@H](CCOC)NC(C)=O
InChIInChI=1S/C29H40F2N4O6S/c1-4-5-11-42-17-25(35-28(39)20-7-6-9-32-16-20)29(40)34-24(14-19-12-21(30)15-22(31)13-19)27(38)26(37)23(8-10-41-3)33-18(2)36/h6-7,9,12-13,15-16,23-27,37-38H,4-5,8,10-11,14,17H2,1-3H3,(H,33,36)(H,34,40)(H,35,39)/t23-,24+,25-,26-,27-/m1/s1
InChIKeyKVYCKNVWCIKGBD-UDLFFNGBSA-N
MW610.72 g/mol
LogP1.98
Rot. Bonds18

About N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 58651488) has the molecular formula C29H40F2N4O6S and a molecular weight of 610.72 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
PubChem CID58651488
Molecular FormulaC29H40F2N4O6S
Molecular Weight610.72 g/mol
Exact Mass610.26
IUPAC NameN-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCCCCSC[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)[C@@H](CCOC)NC(C)=O
InChIInChI=1S/C29H40F2N4O6S/c1-4-5-11-42-17-25(35-28(39)20-7-6-9-32-16-20)29(40)34-24(14-19-12-21(30)15-22(31)13-19)27(38)26(37)23(8-10-41-3)33-18(2)36/h6-7,9,12-13,15-16,23-27,37-38H,4-5,8,10-11,14,17H2,1-3H3,(H,33,36)(H,34,40)(H,35,39)/t23-,24+,25-,26-,27-/m1/s1
InChIKeyKVYCKNVWCIKGBD-UDLFFNGBSA-N
XLogP1.98
TPSA149.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.72
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 58651488) is N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCCSC[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)[C@@H](CCOC)NC(C)=O.
What is the InChIKey of N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The InChIKey is KVYCKNVWCIKGBD-UDLFFNGBSA-N. The full InChI is InChI=1S/C29H40F2N4O6S/c1-4-5-11-42-17-25(35-28(39)20-7-6-9-32-16-20)29(40)34-24(14-19-12-21(30)15-22(31)13-19)27(38)26(37)23(8-10-41-3)33-18(2)36/h6-7,9,12-13,15-16,23-27,37-38H,4-5,8,10-11,14,17H2,1-3H3,(H,33,36)(H,34,40)(H,35,39)/t23-,24+,25-,26-,27-/m1/s1.
What are the key properties of N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 610.72 g/mol, XLogP of 1.98, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58651488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).