N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide

C87H149N20O25S5+ — CID 140743090

About N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide

N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide (PubChem CID 140743090) has the molecular formula C87H149N20O25S5+ and a molecular weight of 2035.60 g/mol. Its IUPAC name is N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide.

Molecular Properties

• Compound Name: N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide
• PubChem CID: 140743090
• Molecular Formula: C87H149N20O25S5+
• Molecular Weight: 2035.60 g/mol
• Exact Mass: 2033.96
• IUPAC Name: N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide
• SMILES: CN1/C(=C/c2cc[n+](CCCCC(=O)NCCCCCN(CCCCNC(=S)NCCSC[C@H]3OC(O[C@@H]4C(O)[C@H](N)CC(N)[C@H]4O[C@@H]4OC(CN)[C@@H](O)[C@H](O)C4N)[C@@H](O)[C@H]3O[C@H]3O[C@@H](CN)[C@@H](O)C(O)C3N)CCCNC(=S)NCCSC[C@H]3OC(O[C@@H]4C(O)[C@H](N)CC(N)[C@H]4O[C@@H]4OC(CN)[C@@H](O)[C@H](O)C4N)[C@@H](O)[C@H]3O[C@H]3O[C@@H](CN)[C@@H](O)C(O)C3N)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C87H148N20O25S5/c1-105-48-16-5-6-17-55(48)137-57(105)32-41-19-29-107(47-15-4-3-14-42(41)47)28-11-7-18-56(108)100-20-8-2-10-25-106(27-13-22-102-87(134)104-24-31-136-40-54-77(130-83-61(99)71(118)67(114)52(38-91)124-83)73(120)85(126-54)132-79-63(110)44(93)34-46(95)75(79)128-81-59(97)69(116)65(112)50(36-89)122-81)26-12-9-21-101-86(133)103-23-30-135-39-53-76(129-82-60(98)70(117)66(113)51(37-90)123-82)72(119)84(125-53)131-78-62(109)43(92)33-45(94)74(78)127-80-58(96)68(115)64(111)49(35-88)121-80/h3-6,14-17,19,29,32,43-46,49-54,58-85,109-120H,2,7-13,18,20-28,30-31,33-40,88-99H2,1H3,(H4-,100,101,102,103,104,108,133,134)/p+1/t43-,44-,45?,46?,49?,50?,51+,52+,53-,54-,58?,59?,60?,61?,62?,63?,64-,65-,66-,67-,68-,69-,70?,71?,72+,73+,74-,75-,76+,77+,78-,79-,80+,81+,82-,83-,84?,85?/m1/s1
• InChIKey: BKDGUTKUFKQICF-MSLLKOORSA-O
• XLogP: -9.76
• TPSA: 753.34 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 44
• Rotatable Bonds: 47
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.60
LogP ≤ 5	-9.76
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide?

The IUPAC name of N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide (CID 140743090) is N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide.

What is the SMILES notation for N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide?

The canonical SMILES for N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide is CN1/C(=C/c2cc[n+](CCCCC(=O)NCCCCCN(CCCCNC(=S)NCCSC[C@H]3OC(O[C@@H]4C(O)[C@H](N)CC(N)[C@H]4O[C@@H]4OC(CN)[C@@H](O)[C@H](O)C4N)[C@@H](O)[C@H]3O[C@H]3O[C@@H](CN)[C@@H](O)C(O)C3N)CCCNC(=S)NCCSC[C@H]3OC(O[C@@H]4C(O)[C@H](N)CC(N)[C@H]4O[C@@H]4OC(CN)[C@@H](O)[C@H](O)C4N)[C@@H](O)[C@H]3O[C@H]3O[C@@H](CN)[C@@H](O)C(O)C3N)c3ccccc23)Sc2ccccc21.

What is the InChIKey of N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide?

The InChIKey is BKDGUTKUFKQICF-MSLLKOORSA-O. The full InChI is InChI=1S/C87H148N20O25S5/c1-105-48-16-5-6-17-55(48)137-57(105)32-41-19-29-107(47-15-4-3-14-42(41)47)28-11-7-18-56(108)100-20-8-2-10-25-106(27-13-22-102-87(134)104-24-31-136-40-54-77(130-83-61(99)71(118)67(114)52(38-91)124-83)73(120)85(126-54)132-79-63(110)44(93)34-46(95)75(79)128-81-59(97)69(116)65(112)50(36-89)122-81)26-12-9-21-101-86(133)103-23-30-135-39-53-76(129-82-60(98)70(117)66(113)51(37-90)123-82)72(119)84(125-53)131-78-62(109)43(92)33-45(94)74(78)127-80-58(96)68(115)64(111)49(35-88)121-80/h3-6,14-17,19,29,32,43-46,49-54,58-85,109-120H,2,7-13,18,20-28,30-31,33-40,88-99H2,1H3,(H4-,100,101,102,103,104,108,133,134)/p+1/t43-,44-,45?,46?,49?,50?,51+,52+,53-,54-,58?,59?,60?,61?,62?,63?,64-,65-,66-,67-,68-,69-,70?,71?,72+,73+,74-,75-,76+,77+,78-,79-,80+,81+,82-,83-,84?,85?/m1/s1.

What are the key properties of N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide?

N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide has a molecular weight of 2035.60 g/mol, XLogP of -9.76, 47 rotatable bonds, 29 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]butyl-[3-[2-[[(2S,3R,4S)-3-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]propyl]amino]pentyl]-5-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide is sourced from PubChem (CID 140743090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).