1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea

C87H143N19O29S5 — CID 122577587

About 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea

1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea (PubChem CID 122577587) has the molecular formula C87H143N19O29S5 and a molecular weight of 2079.54 g/mol. Its IUPAC name is 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea.

Molecular Properties

• Compound Name: 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea
• PubChem CID: 122577587
• Molecular Formula: C87H143N19O29S5
• Molecular Weight: 2079.54 g/mol
• Exact Mass: 2077.89
• IUPAC Name: 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea
• SMILES: NCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O)[C@H]2OC2O[C@H](CSCCNC(=S)NCCCN(CCCCCNC(=S)Nc3ccc(C4CC5(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc45)cc3)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)[C@H](O[C@H]3O[C@@H](CN)[C@@H](O)C(O)C3N)[C@@H]2O)C(N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C87H143N19O29S5/c88-30-49-61(111)65(115)55(96)78(123-49)129-71-45(94)27-43(92)59(109)75(71)133-82-69(119)73(131-80-57(98)67(117)63(113)51(32-90)125-80)53(127-82)34-139-23-18-103-84(136)100-16-3-5-21-106(20-4-1-2-15-102-86(138)105-37-9-7-36(8-10-37)40-29-87(135-77(40)121)41-13-11-38(107)25-47(41)122-48-26-39(108)12-14-42(48)87)22-6-17-101-85(137)104-19-24-140-35-54-74(132-81-58(99)68(118)64(114)52(33-91)126-81)70(120)83(128-54)134-76-60(110)44(93)28-46(95)72(76)130-79-56(97)66(116)62(112)50(31-89)124-79/h7-14,25-26,40,43-46,49-76,78-83,107-120H,1-6,15-24,27-35,88-99H2,(H2,100,103,136)(H2,101,104,137)(H2,102,105,138)/t40?,43-,44-,45?,46?,49?,50?,51+,52+,53-,54-,55?,56?,57?,58?,59?,60?,61-,62-,63-,64-,65-,66-,67?,68?,69+,70+,71-,72-,73+,74+,75-,76-,78+,79-,80-,81-,82?,83?/m1/s1
• InChIKey: YEUCALOPIRYABN-KCEAQADESA-N
• XLogP: -10.25
• TPSA: 817.17 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 47
• Rotatable Bonds: 43
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2079.54
LogP ≤ 5	-10.25
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea?

The IUPAC name of 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea (CID 122577587) is 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea.

What is the SMILES notation for 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea?

The canonical SMILES for 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea is NCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O)[C@H]2OC2O[C@H](CSCCNC(=S)NCCCN(CCCCCNC(=S)Nc3ccc(C4CC5(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc45)cc3)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)[C@H](O[C@H]3O[C@@H](CN)[C@@H](O)C(O)C3N)[C@@H]2O)C(N)[C@@H](O)[C@@H]1O.

What is the InChIKey of 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea?

The InChIKey is YEUCALOPIRYABN-KCEAQADESA-N. The full InChI is InChI=1S/C87H143N19O29S5/c88-30-49-61(111)65(115)55(96)78(123-49)129-71-45(94)27-43(92)59(109)75(71)133-82-69(119)73(131-80-57(98)67(117)63(113)51(32-90)125-80)53(127-82)34-139-23-18-103-84(136)100-16-3-5-21-106(20-4-1-2-15-102-86(138)105-37-9-7-36(8-10-37)40-29-87(135-77(40)121)41-13-11-38(107)25-47(41)122-48-26-39(108)12-14-42(48)87)22-6-17-101-85(137)104-19-24-140-35-54-74(132-81-58(99)68(118)64(114)52(33-91)126-81)70(120)83(128-54)134-76-60(110)44(93)28-46(95)72(76)130-79-56(97)66(116)62(112)50(31-89)124-79/h7-14,25-26,40,43-46,49-76,78-83,107-120H,1-6,15-24,27-35,88-99H2,(H2,100,103,136)(H2,101,104,137)(H2,102,105,138)/t40?,43-,44-,45?,46?,49?,50?,51+,52+,53-,54-,55?,56?,57?,58?,59?,60?,61-,62-,63-,64-,65-,66-,67?,68?,69+,70+,71-,72-,73+,74+,75-,76-,78+,79-,80-,81-,82?,83?/m1/s1.

What are the key properties of 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea?

1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea has a molecular weight of 2079.54 g/mol, XLogP of -10.25, 43 rotatable bonds, 32 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-[3-[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-[5-[[4-(3',6'-dihydroxy-2-oxospiro[oxolane-5,9'-xanthene]-3-yl)phenyl]carbamothioylamino]pentyl]amino]propyl]thiourea is sourced from PubChem (CID 122577587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).