N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide

C42H55N5O8 — CID 10234172

IUPACN-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide
SMILESO=C(CCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1
InChIInChI=1S/C42H55N5O8/c48-28-33(49)39(52)40(53)41(54)42(55)45-27-15-6-4-2-1-3-5-10-24-35(50)46-31-21-12-11-20-30(31)37(47-34-23-14-17-26-44-34)36(32-22-13-16-25-43-32)38(51)29-18-8-7-9-19-29/h7-9,11-14,16-23,25-26,33,36-41,48-49,51-54H,1-6,10,15,24,27-28H2,(H,44,47)(H,45,55)(H,46,50)/t33-,36+,37-,38-,39-,40+,41-/m1/s1
InChIKeyLNLNLJFTSXTELN-TVKRVUGASA-N
MW757.93 g/mol
LogP4.15
Rot. Bonds24

About N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide

N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide (PubChem CID 10234172) has the molecular formula C42H55N5O8 and a molecular weight of 757.93 g/mol. Its IUPAC name is N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide.

Molecular Properties

Compound NameN-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide
PubChem CID10234172
Molecular FormulaC42H55N5O8
Molecular Weight757.93 g/mol
Exact Mass757.41
IUPAC NameN-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide
SMILESO=C(CCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1
InChIInChI=1S/C42H55N5O8/c48-28-33(49)39(52)40(53)41(54)42(55)45-27-15-6-4-2-1-3-5-10-24-35(50)46-31-21-12-11-20-30(31)37(47-34-23-14-17-26-44-34)36(32-22-13-16-25-43-32)38(51)29-18-8-7-9-19-29/h7-9,11-14,16-23,25-26,33,36-41,48-49,51-54H,1-6,10,15,24,27-28H2,(H,44,47)(H,45,55)(H,46,50)/t33-,36+,37-,38-,39-,40+,41-/m1/s1
InChIKeyLNLNLJFTSXTELN-TVKRVUGASA-N
XLogP4.15
TPSA217.39 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.93
LogP ≤ 54.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide with MolForge

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Related Compounds

12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide
CID 21137335
[(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate
CID 163759283
N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide
CID 59077009
N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide
CID 91323949
tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 59077012
1,3-diphenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol
CID 20587678
(4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 59077006
(2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 59936282
(1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol
CID 58781446
N-pyridin-2-yl-6-[(2-sulfanylacetyl)amino]hexanamide
CID 11716112
2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
CID 42619172
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide?
The IUPAC name of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide (CID 10234172) is N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide.
What is the SMILES notation for N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide?
The canonical SMILES for N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide is O=C(CCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1.
What is the InChIKey of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide?
The InChIKey is LNLNLJFTSXTELN-TVKRVUGASA-N. The full InChI is InChI=1S/C42H55N5O8/c48-28-33(49)39(52)40(53)41(54)42(55)45-27-15-6-4-2-1-3-5-10-24-35(50)46-31-21-12-11-20-30(31)37(47-34-23-14-17-26-44-34)36(32-22-13-16-25-43-32)38(51)29-18-8-7-9-19-29/h7-9,11-14,16-23,25-26,33,36-41,48-49,51-54H,1-6,10,15,24,27-28H2,(H,44,47)(H,45,55)(H,46,50)/t33-,36+,37-,38-,39-,40+,41-/m1/s1.
What are the key properties of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide?
N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide has a molecular weight of 757.93 g/mol, XLogP of 4.15, 24 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide is sourced from PubChem (CID 10234172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).