N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide

C31H42FN3O5 — CID 15948271

IUPACN-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1O)C1CCCCC1)C(C)C
InChIInChI=1S/C31H42FN3O5/c1-19(2)29(33-20(3)36)31(40)34-25(22-12-8-5-9-13-22)18-28(38)26(16-21-10-6-4-7-11-21)35-30(39)24-15-14-23(32)17-27(24)37/h4,6-7,10-11,14-15,17,19,22,25-26,28-29,37-38H,5,8-9,12-13,16,18H2,1-3H3,(H,33,36)(H,34,40)(H,35,39)/t25-,26+,28+,29+/m1/s1
InChIKeyNLEWTQBCJZBZHA-JMZGFNRRSA-N
MW555.69 g/mol
LogP3.85
Rot. Bonds12

About N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide

N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide (PubChem CID 15948271) has the molecular formula C31H42FN3O5 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide
PubChem CID15948271
Molecular FormulaC31H42FN3O5
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC NameN-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1O)C1CCCCC1)C(C)C
InChIInChI=1S/C31H42FN3O5/c1-19(2)29(33-20(3)36)31(40)34-25(22-12-8-5-9-13-22)18-28(38)26(16-21-10-6-4-7-11-21)35-30(39)24-15-14-23(32)17-27(24)37/h4,6-7,10-11,14-15,17,19,22,25-26,28-29,37-38H,5,8-9,12-13,16,18H2,1-3H3,(H,33,36)(H,34,40)(H,35,39)/t25-,26+,28+,29+/m1/s1
InChIKeyNLEWTQBCJZBZHA-JMZGFNRRSA-N
XLogP3.85
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide with MolForge

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Related Compounds

N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide
CID 70314696
(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide
CID 15948846
N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide
CID 123622992
(2S,3R)-2-acetamido-N-[(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 25096867
(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 54254999
N-[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 59132104
N-[1-[(1-cyclopentyl-2-phenylethyl)amino]-1-oxopropan-2-yl]benzamide
CID 86945414
[3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 91044412
4-fluoro-2-hydroxy-N-(1-piperidin-3-ylethyl)benzamide
CID 107014713
(2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide
CID 22883863
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid
CID 175059949

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide?
The IUPAC name of N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide (CID 15948271) is N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide?
The canonical SMILES for N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide is CC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1O)C1CCCCC1)C(C)C.
What is the InChIKey of N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide?
The InChIKey is NLEWTQBCJZBZHA-JMZGFNRRSA-N. The full InChI is InChI=1S/C31H42FN3O5/c1-19(2)29(33-20(3)36)31(40)34-25(22-12-8-5-9-13-22)18-28(38)26(16-21-10-6-4-7-11-21)35-30(39)24-15-14-23(32)17-27(24)37/h4,6-7,10-11,14-15,17,19,22,25-26,28-29,37-38H,5,8-9,12-13,16,18H2,1-3H3,(H,33,36)(H,34,40)(H,35,39)/t25-,26+,28+,29+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide?
N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide has a molecular weight of 555.69 g/mol, XLogP of 3.85, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 15948271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).