N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide

C30H42F2N4O7S — CID 58635645

IUPACN-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)[C@@H](C)C(=O)NCC(C)C
InChIInChI=1S/C30H42F2N4O7S/c1-5-6-10-44(42,43)17-25(36-29(40)21-8-7-9-33-16-21)30(41)35-24(13-20-11-22(31)14-23(32)12-20)27(38)26(37)19(4)28(39)34-15-18(2)3/h7-9,11-12,14,16,18-19,24-27,37-38H,5-6,10,13,15,17H2,1-4H3,(H,34,39)(H,35,41)(H,36,40)/t19-,24+,25?,26-,27-/m1/s1
InChIKeyQGWJYOBWTXHNSZ-HDPTUQPZSA-N
MW640.75 g/mol
LogP1.53
Rot. Bonds17

About N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 58635645) has the molecular formula C30H42F2N4O7S and a molecular weight of 640.75 g/mol. Its IUPAC name is N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
PubChem CID58635645
Molecular FormulaC30H42F2N4O7S
Molecular Weight640.75 g/mol
Exact Mass640.27
IUPAC NameN-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)[C@@H](C)C(=O)NCC(C)C
InChIInChI=1S/C30H42F2N4O7S/c1-5-6-10-44(42,43)17-25(36-29(40)21-8-7-9-33-16-21)30(41)35-24(13-20-11-22(31)14-23(32)12-20)27(38)26(37)19(4)28(39)34-15-18(2)3/h7-9,11-12,14,16,18-19,24-27,37-38H,5-6,10,13,15,17H2,1-4H3,(H,34,39)(H,35,41)(H,36,40)/t19-,24+,25?,26-,27-/m1/s1
InChIKeyQGWJYOBWTXHNSZ-HDPTUQPZSA-N
XLogP1.53
TPSA174.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.75
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 23577936
N-[3-butylsulfonyl-1-[[2,3-dihydroxy-4-methyl-5-(2-methylpropylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 142205162
N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 58635572
N-[3-butylsulfonyl-1-[[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 23577891
N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 58635629
N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 10212345
N-[3-butylsulfonyl-1-[[(2S,3R,4R)-3-hydroxy-4-(2-methoxyethylamino)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 10122073
N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 67564901
[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate
CID 69320141
N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 142205148
N-[1-[[5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 20764322
N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 58651496

Frequently Asked Questions

What is the IUPAC name of N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 58635645) is N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)[C@@H](C)C(=O)NCC(C)C.
What is the InChIKey of N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?
The InChIKey is QGWJYOBWTXHNSZ-HDPTUQPZSA-N. The full InChI is InChI=1S/C30H42F2N4O7S/c1-5-6-10-44(42,43)17-25(36-29(40)21-8-7-9-33-16-21)30(41)35-24(13-20-11-22(31)14-23(32)12-20)27(38)26(37)19(4)28(39)34-15-18(2)3/h7-9,11-12,14,16,18-19,24-27,37-38H,5-6,10,13,15,17H2,1-4H3,(H,34,39)(H,35,41)(H,36,40)/t19-,24+,25?,26-,27-/m1/s1.
What are the key properties of N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?
N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 640.75 g/mol, XLogP of 1.53, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butylsulfonyl-1-[[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58635645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).