1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea

C64H100N14O18S2 — CID 46883328

IUPAC1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCOCCOCCOCCOCCOCCNC(=S)NCCSCC[C@H]7O[C@@H](O[C@H]8[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]8O[C@H]8O[C@H](CN)[C@@H](O)[C@H](O)[C@H]8N)[C@H](O)[C@@H]7O[C@@H]7O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]7N)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C64H100N14O18S2/c1-77-13-15-78(16-14-77)37-5-9-42-44(31-37)76-60(74-42)36-4-8-41-43(30-36)75-59(73-41)35-2-6-38(7-3-35)90-27-26-89-25-24-88-23-22-87-21-20-86-19-18-85-17-11-71-64(97)72-12-29-98-28-10-45-57(95-62-49(70)54(83)52(81)47(34-66)93-62)55(84)63(91-45)96-58-50(79)39(67)32-40(68)56(58)94-61-48(69)53(82)51(80)46(33-65)92-61/h2-9,30-31,39-40,45-58,61-63,79-84H,10-29,32-34,65-70H2,1H3,(H,73,75)(H,74,76)(H2,71,72,97)/t39-,40+,45+,46+,47+,48+,49-,50+,51+,52-,53+,54-,55+,56-,57+,58-,61+,62-,63-/m0/s1
InChIKeyWJILGHDQLYAKDA-VQVGPBMDSA-N
MW1417.72 g/mol
LogP-3.30
Rot. Bonds36

About 1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea

1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea (PubChem CID 46883328) has the molecular formula C64H100N14O18S2 and a molecular weight of 1417.72 g/mol. Its IUPAC name is 1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea.

Molecular Properties

Compound Name1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea
PubChem CID46883328
Molecular FormulaC64H100N14O18S2
Molecular Weight1417.72 g/mol
Exact Mass1416.68
IUPAC Name1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCOCCOCCOCCOCCOCCNC(=S)NCCSCC[C@H]7O[C@@H](O[C@H]8[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]8O[C@H]8O[C@H](CN)[C@@H](O)[C@H](O)[C@H]8N)[C@H](O)[C@@H]7O[C@@H]7O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]7N)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C64H100N14O18S2/c1-77-13-15-78(16-14-77)37-5-9-42-44(31-37)76-60(74-42)36-4-8-41-43(30-36)75-59(73-41)35-2-6-38(7-3-35)90-27-26-89-25-24-88-23-22-87-21-20-86-19-18-85-17-11-71-64(97)72-12-29-98-28-10-45-57(95-62-49(70)54(83)52(81)47(34-66)93-62)55(84)63(91-45)96-58-50(79)39(67)32-40(68)56(58)94-61-48(69)53(82)51(80)46(33-65)92-61/h2-9,30-31,39-40,45-58,61-63,79-84H,10-29,32-34,65-70H2,1H3,(H,73,75)(H,74,76)(H2,71,72,97)/t39-,40+,45+,46+,47+,48+,49-,50+,51+,52-,53+,54-,55+,56-,57+,58-,61+,62-,63-/m0/s1
InChIKeyWJILGHDQLYAKDA-VQVGPBMDSA-N
XLogP-3.30
TPSA476.16 Ų
H-Bond Donors16
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.72
LogP ≤ 5-3.30
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea?
The IUPAC name of 1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea (CID 46883328) is 1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea.
What is the SMILES notation for 1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea?
The canonical SMILES for 1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCOCCOCCOCCOCCOCCNC(=S)NCCSCC[C@H]7O[C@@H](O[C@H]8[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]8O[C@H]8O[C@H](CN)[C@@H](O)[C@H](O)[C@H]8N)[C@H](O)[C@@H]7O[C@@H]7O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]7N)cc6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of 1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea?
The InChIKey is WJILGHDQLYAKDA-VQVGPBMDSA-N. The full InChI is InChI=1S/C64H100N14O18S2/c1-77-13-15-78(16-14-77)37-5-9-42-44(31-37)76-60(74-42)36-4-8-41-43(30-36)75-59(73-41)35-2-6-38(7-3-35)90-27-26-89-25-24-88-23-22-87-21-20-86-19-18-85-17-11-71-64(97)72-12-29-98-28-10-45-57(95-62-49(70)54(83)52(81)47(34-66)93-62)55(84)63(91-45)96-58-50(79)39(67)32-40(68)56(58)94-61-48(69)53(82)51(80)46(33-65)92-61/h2-9,30-31,39-40,45-58,61-63,79-84H,10-29,32-34,65-70H2,1H3,(H,73,75)(H,74,76)(H2,71,72,97)/t39-,40+,45+,46+,47+,48+,49-,50+,51+,52-,53+,54-,55+,56-,57+,58-,61+,62-,63-/m0/s1.
What are the key properties of 1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea?
1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea has a molecular weight of 1417.72 g/mol, XLogP of -3.30, 36 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2R,3S,4R,5S)-3-[(2S,3S,4S,5R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-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]ethylsulfanyl]ethyl]-3-[2-[2-[2-[2-[2-[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]thiourea is sourced from PubChem (CID 46883328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).