4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

C36H62ClN5O11 — CID 157040577

IUPAC4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)NCCCCCCCC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H]1OC
InChIInChI=1S/C36H62ClN5O11/c1-52-30-20-26(38)25(37)19-24(30)36(51)40-27-13-16-41(22-31(27)53-2)15-10-6-7-11-32(47)39-14-9-5-3-4-8-12-33(48)42(17-18-43)21-28(45)34(49)35(50)29(46)23-44/h19-20,27-29,31,34-35,43-46,49-50H,3-18,21-23,38H2,1-2H3,(H,39,47)(H,40,51)/t27-,28+,29-,31+,34-,35-/m1/s1
InChIKeyONTZDBAAOSXXPI-APPQZHJXSA-N
MW776.37 g/mol
LogP0.02
Rot. Bonds26

About 4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide (PubChem CID 157040577) has the molecular formula C36H62ClN5O11 and a molecular weight of 776.37 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
PubChem CID157040577
Molecular FormulaC36H62ClN5O11
Molecular Weight776.37 g/mol
Exact Mass775.41
IUPAC Name4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)NCCCCCCCC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H]1OC
InChIInChI=1S/C36H62ClN5O11/c1-52-30-20-26(38)25(37)19-24(30)36(51)40-27-13-16-41(22-31(27)53-2)15-10-6-7-11-32(47)39-14-9-5-3-4-8-12-33(48)42(17-18-43)21-28(45)34(49)35(50)29(46)23-44/h19-20,27-29,31,34-35,43-46,49-50H,3-18,21-23,38H2,1-2H3,(H,39,47)(H,40,51)/t27-,28+,29-,31+,34-,35-/m1/s1
InChIKeyONTZDBAAOSXXPI-APPQZHJXSA-N
XLogP0.02
TPSA247.61 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.37
LogP ≤ 50.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide with MolForge

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Related Compounds

4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[6-oxo-6-[[1-[6-oxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]piperidin-4-yl]amino]hexyl]piperidin-4-yl]benzamide
CID 157040602
4-amino-5-chloro-2-methoxy-N-[1-[6-oxo-6-[[8-oxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octyl]amino]hexyl]piperidin-4-yl]benzamide
CID 166830197
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid
CID 157040521
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide
CID 19994851
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide
CID 14855009
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate
CID 67922664

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide (CID 157040577) is 4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)NCCCCCCCC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H]1OC.
What is the InChIKey of 4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The InChIKey is ONTZDBAAOSXXPI-APPQZHJXSA-N. The full InChI is InChI=1S/C36H62ClN5O11/c1-52-30-20-26(38)25(37)19-24(30)36(51)40-27-13-16-41(22-31(27)53-2)15-10-6-7-11-32(47)39-14-9-5-3-4-8-12-33(48)42(17-18-43)21-28(45)34(49)35(50)29(46)23-44/h19-20,27-29,31,34-35,43-46,49-50H,3-18,21-23,38H2,1-2H3,(H,39,47)(H,40,51)/t27-,28+,29-,31+,34-,35-/m1/s1.
What are the key properties of 4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide has a molecular weight of 776.37 g/mol, XLogP of 0.02, 26 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[(3S,4R)-1-[6-[[8-[2-hydroxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-8-oxooctyl]amino]-6-oxohexyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 157040577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).