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

C33H56ClN5O9 — CID 166830197

IUPAC4-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
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCC(=O)NCCCCCCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1
InChIInChI=1S/C33H56ClN5O9/c1-48-28-19-25(35)24(34)18-23(28)33(47)38-22-12-16-39(17-13-22)15-9-5-7-10-29(43)36-14-8-4-2-3-6-11-30(44)37-20-26(41)31(45)32(46)27(42)21-40/h18-19,22,26-27,31-32,40-42,45-46H,2-17,20-21,35H2,1H3,(H,36,43)(H,37,44)(H,38,47)/t26-,27+,31+,32+/m0/s1
InChIKeyIEYCOHIYDSSSDA-BZOYJHAOSA-N
MW702.29 g/mol
LogP0.69
Rot. Bonds23

About 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

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 (PubChem CID 166830197) has the molecular formula C33H56ClN5O9 and a molecular weight of 702.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID166830197
Molecular FormulaC33H56ClN5O9
Molecular Weight702.29 g/mol
Exact Mass701.38
IUPAC Name4-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
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCC(=O)NCCCCCCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1
InChIInChI=1S/C33H56ClN5O9/c1-48-28-19-25(35)24(34)18-23(28)33(47)38-22-12-16-39(17-13-22)15-9-5-7-10-29(43)36-14-8-4-2-3-6-11-30(44)37-20-26(41)31(45)32(46)27(42)21-40/h18-19,22,26-27,31-32,40-42,45-46H,2-17,20-21,35H2,1H3,(H,36,43)(H,37,44)(H,38,47)/t26-,27+,31+,32+/m0/s1
InChIKeyIEYCOHIYDSSSDA-BZOYJHAOSA-N
XLogP0.69
TPSA226.94 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.29
LogP ≤ 50.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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-[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 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-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
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-[1-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786710
4-amino-5-chloro-N-[1-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786696
methyl 5-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]hexanoate
CID 142628583
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716
N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 15840963
6-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 67750460
6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methylpiperidin-1-yl]hexanoic acid
CID 18981928
4-amino-5-chloro-2-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 122080182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCC(=O)NCCCCCCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1.
What is the InChIKey of 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?
The InChIKey is IEYCOHIYDSSSDA-BZOYJHAOSA-N. The full InChI is InChI=1S/C33H56ClN5O9/c1-48-28-19-25(35)24(34)18-23(28)33(47)38-22-12-16-39(17-13-22)15-9-5-7-10-29(43)36-14-8-4-2-3-6-11-30(44)37-20-26(41)31(45)32(46)27(42)21-40/h18-19,22,26-27,31-32,40-42,45-46H,2-17,20-21,35H2,1H3,(H,36,43)(H,37,44)(H,38,47)/t26-,27+,31+,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 702.29 g/mol, XLogP of 0.69, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166830197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).