carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate

C122H156N26O23S2 — CID 159558001

About carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate

carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate (PubChem CID 159558001) has the molecular formula C122H156N26O23S2 and a molecular weight of 2418.88 g/mol. Its IUPAC name is carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate.

Molecular Properties

• Compound Name: carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate
• PubChem CID: 159558001
• Molecular Formula: C122H156N26O23S2
• Molecular Weight: 2418.88 g/mol
• Exact Mass: 2417.13
• IUPAC Name: carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate
• SMILES: CS(=O)(=O)CCCOCCOCCOCCn1nncc1CO[C@@H]1[C@H](O)[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)O[C@H]1n1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CCC(N)C(=O)O)[C@@H](O)[C@H]1OCc1cnnn1CCCCCCNC(=O)OC1CCN(C(=O)c2ccccc2C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)CC1.O=S(=O)([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.[CH3-]
• InChI: InChI=1S/C62H76N14O9.C31H30N2O4S.C28H46N10O10S.CH3/c63-38(17-18-47(64)61(79)80)31-48-53(77)56(60(84-48)75-35-69-50-57(65)67-34-68-58(50)75)82-33-39-32-70-71-76(39)26-6-2-1-5-21-66-62(81)83-40-19-27-74(28-20-40)59(78)42-14-4-3-13-41(42)49-45-29-36-11-7-22-72-24-9-15-43(51(36)72)54(45)85-55-44-16-10-25-73-23-8-12-37(52(44)73)30-46(49)55;34-38(35,36)26-12-2-1-9-21(26)27-24-17-19-7-3-13-32-15-5-10-22(28(19)32)30(24)37-31-23-11-6-16-33-14-4-8-20(29(23)33)18-25(27)31;1-49(42,43)12-2-6-44-8-10-46-11-9-45-7-5-38-19(14-35-36-38)15-47-24-23(39)21(13-18(29)3-4-20(30)28(40)41)48-27(24)37-17-34-22-25(31)32-16-33-26(22)37;/h3-4,13-14,29-30,32,34-35,38,40,47-48,53,56,60,77H,1-2,5-12,15-28,31,33,63-64H2,(H3-,65,66,67,68,79,80,81);1-2,9,12,17-18H,3-8,10-11,13-16H2;14,16-18,20-21,23-24,27,39H,2-13,15,29-30H2,1H3,(H,40,41)(H2,31,32,33);1H3/q;;;-1/p+1/t38-,47?,48+,53+,56+,60+;;18-,20-,21+,23+,24+,27+;/m0.0./s1
• InChIKey: MGFVPSFXBXEOLA-UAQSDOFRSA-O
• XLogP: 5.49
• TPSA: 665.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 43
• Rotatable Bonds: 45
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2418.88
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate?

The IUPAC name of carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate (CID 159558001) is carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate.

What is the SMILES notation for carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate?

The canonical SMILES for carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate is CS(=O)(=O)CCCOCCOCCOCCn1nncc1CO[C@@H]1[C@H](O)[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)O[C@H]1n1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CCC(N)C(=O)O)[C@@H](O)[C@H]1OCc1cnnn1CCCCCCNC(=O)OC1CCN(C(=O)c2ccccc2C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)CC1.O=S(=O)([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.[CH3-].

What is the InChIKey of carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate?

The InChIKey is MGFVPSFXBXEOLA-UAQSDOFRSA-O. The full InChI is InChI=1S/C62H76N14O9.C31H30N2O4S.C28H46N10O10S.CH3/c63-38(17-18-47(64)61(79)80)31-48-53(77)56(60(84-48)75-35-69-50-57(65)67-34-68-58(50)75)82-33-39-32-70-71-76(39)26-6-2-1-5-21-66-62(81)83-40-19-27-74(28-20-40)59(78)42-14-4-3-13-41(42)49-45-29-36-11-7-22-72-24-9-15-43(51(36)72)54(45)85-55-44-16-10-25-73-23-8-12-37(52(44)73)30-46(49)55;34-38(35,36)26-12-2-1-9-21(26)27-24-17-19-7-3-13-32-15-5-10-22(28(19)32)30(24)37-31-23-11-6-16-33-14-4-8-20(29(23)33)18-25(27)31;1-49(42,43)12-2-6-44-8-10-46-11-9-45-7-5-38-19(14-35-36-38)15-47-24-23(39)21(13-18(29)3-4-20(30)28(40)41)48-27(24)37-17-34-22-25(31)32-16-33-26(22)37;/h3-4,13-14,29-30,32,34-35,38,40,47-48,53,56,60,77H,1-2,5-12,15-28,31,33,63-64H2,(H3-,65,66,67,68,79,80,81);1-2,9,12,17-18H,3-8,10-11,13-16H2;14,16-18,20-21,23-24,27,39H,2-13,15,29-30H2,1H3,(H,40,41)(H2,31,32,33);1H3/q;;;-1/p+1/t38-,47?,48+,53+,56+,60+;;18-,20-,21+,23+,24+,27+;/m0.0./s1.

What are the key properties of carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate?

carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate has a molecular weight of 2418.88 g/mol, XLogP of 5.49, 45 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[2-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;(5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate is sourced from PubChem (CID 159558001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).