N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C32H54N8O6 — CID 46242193

IUPACN-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESNC[C@H]1O[C@H](O[C@H]2[C@@H](NCCCCCCCCNC(=O)C3Cc4c([nH]c5ccccc45)CN3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H54N8O6/c33-15-24-28(42)29(43)25(36)32(45-24)46-30-20(35)14-19(34)27(41)26(30)37-11-7-3-1-2-4-8-12-38-31(44)22-13-18-17-9-5-6-10-21(17)40-23(18)16-39-22/h5-6,9-10,19-20,22,24-30,32,37,39-43H,1-4,7-8,11-16,33-36H2,(H,38,44)/t19-,20+,22?,24-,25-,26+,27+,28-,29-,30-,32-/m1/s1
InChIKeyARSIFYPPHZEYPY-PUQQMFGZSA-N
MW646.83 g/mol
LogP-1.87
Rot. Bonds14

About N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 46242193) has the molecular formula C32H54N8O6 and a molecular weight of 646.83 g/mol. Its IUPAC name is N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID46242193
Molecular FormulaC32H54N8O6
Molecular Weight646.83 g/mol
Exact Mass646.42
IUPAC NameN-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESNC[C@H]1O[C@H](O[C@H]2[C@@H](NCCCCCCCCNC(=O)C3Cc4c([nH]c5ccccc45)CN3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H54N8O6/c33-15-24-28(42)29(43)25(36)32(45-24)46-30-20(35)14-19(34)27(41)26(30)37-11-7-3-1-2-4-8-12-38-31(44)22-13-18-17-9-5-6-10-21(17)40-23(18)16-39-22/h5-6,9-10,19-20,22,24-30,32,37,39-43H,1-4,7-8,11-16,33-36H2,(H,38,44)/t19-,20+,22?,24-,25-,26+,27+,28-,29-,30-,32-/m1/s1
InChIKeyARSIFYPPHZEYPY-PUQQMFGZSA-N
XLogP-1.87
TPSA252.18 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 5-1.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide with MolForge

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Related Compounds

N-[4-[[(1S,2S,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]butyl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 44547436
N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 13129434
(2S,3S,4R,5R)-N-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 44579976
(2R,3R,4S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 131883848
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
CID 44558870
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
copper (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 10178178
1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183175
methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
CID 71676818
(3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 122203819
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid
CID 70634841
1-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[4-[18-[4-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]butyl]thiourea
CID 118707640

Frequently Asked Questions

What is the IUPAC name of N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 46242193) is N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is NC[C@H]1O[C@H](O[C@H]2[C@@H](NCCCCCCCCNC(=O)C3Cc4c([nH]c5ccccc45)CN3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is ARSIFYPPHZEYPY-PUQQMFGZSA-N. The full InChI is InChI=1S/C32H54N8O6/c33-15-24-28(42)29(43)25(36)32(45-24)46-30-20(35)14-19(34)27(41)26(30)37-11-7-3-1-2-4-8-12-38-31(44)22-13-18-17-9-5-6-10-21(17)40-23(18)16-39-22/h5-6,9-10,19-20,22,24-30,32,37,39-43H,1-4,7-8,11-16,33-36H2,(H,38,44)/t19-,20+,22?,24-,25-,26+,27+,28-,29-,30-,32-/m1/s1.
What are the key properties of N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 646.83 g/mol, XLogP of -1.87, 14 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]octyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 46242193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).