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

C37H63ClN6O10 — CID 157040602

IUPAC4-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
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)NC2CCN(CCCCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2)C[C@@H]1OC
InChIInChI=1S/C37H63ClN6O10/c1-53-31-20-27(39)26(38)19-25(31)37(52)42-28-13-18-44(22-32(28)54-2)15-8-4-6-10-34(49)41-24-11-16-43(17-12-24)14-7-3-5-9-33(48)40-21-29(46)35(50)36(51)30(47)23-45/h19-20,24,28-30,32,35-36,45-47,50-51H,3-18,21-23,39H2,1-2H3,(H,40,48)(H,41,49)(H,42,52)/t28-,29+,30-,32+,35-,36-/m1/s1
InChIKeyWZPZNKCHASHPJZ-WASVHVAMSA-N
MW787.40 g/mol
LogP0.00
Rot. Bonds23

About 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

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 (PubChem CID 157040602) has the molecular formula C37H63ClN6O10 and a molecular weight of 787.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID157040602
Molecular FormulaC37H63ClN6O10
Molecular Weight787.40 g/mol
Exact Mass786.43
IUPAC Name4-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
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)NC2CCN(CCCCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2)C[C@@H]1OC
InChIInChI=1S/C37H63ClN6O10/c1-53-31-20-27(39)26(38)19-25(31)37(52)42-28-13-18-44(22-32(28)54-2)15-8-4-6-10-34(49)41-24-11-16-43(17-12-24)14-7-3-5-9-33(48)40-21-29(46)35(50)36(51)30(47)23-45/h19-20,24,28-30,32,35-36,45-47,50-51H,3-18,21-23,39H2,1-2H3,(H,40,48)(H,41,49)(H,42,52)/t28-,29+,30-,32+,35-,36-/m1/s1
InChIKeyWZPZNKCHASHPJZ-WASVHVAMSA-N
XLogP0.00
TPSA239.41 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.40
LogP ≤ 50.00
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-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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-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
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
1-azabicyclo[2.2.2]octan-3-yl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride
CID 67527051
N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide
CID 19994851
methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate
CID 157040616
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;methane;sulfane
CID 158853934

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)NC2CCN(CCCCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2)C[C@@H]1OC.
What is the InChIKey of 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?
The InChIKey is WZPZNKCHASHPJZ-WASVHVAMSA-N. The full InChI is InChI=1S/C37H63ClN6O10/c1-53-31-20-27(39)26(38)19-25(31)37(52)42-28-13-18-44(22-32(28)54-2)15-8-4-6-10-34(49)41-24-11-16-43(17-12-24)14-7-3-5-9-33(48)40-21-29(46)35(50)36(51)30(47)23-45/h19-20,24,28-30,32,35-36,45-47,50-51H,3-18,21-23,39H2,1-2H3,(H,40,48)(H,41,49)(H,42,52)/t28-,29+,30-,32+,35-,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 787.40 g/mol, XLogP of 0.00, 23 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157040602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).