1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine

C46H90N16O21 — CID 176518201

About 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine

1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine (PubChem CID 176518201) has the molecular formula C46H90N16O21 and a molecular weight of 1203.32 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine.

Molecular Properties

• Compound Name: 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine
• PubChem CID: 176518201
• Molecular Formula: C46H90N16O21
• Molecular Weight: 1203.32 g/mol
• Exact Mass: 1202.65
• IUPAC Name: 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine
• SMILES: [H]/N=C(\N)N[C@H]1C(O)C(N=C(N)N)[C@H](O)C(O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](CNCCCCNC[C@@]2(O)C(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC)[C@H](O[C@@H]3C(O)[C@@H](O)C(N=C(N)N)C(O)[C@@H]3N=C(N)N)O[C@H]2C)C1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC
• InChI: InChI=1S/C46H90N16O21/c1-13-15(34(80-38-22(55-3)30(71)24(65)16(10-63)78-38)40(76-13)81-35-20(61-44(51)52)26(67)18(59-42(47)48)28(69)32(35)73)9-57-7-5-6-8-58-12-46(75)14(2)77-41(37(46)83-39-23(56-4)31(72)25(66)17(11-64)79-39)82-36-21(62-45(53)54)27(68)19(60-43(49)50)29(70)33(36)74/h13-41,55-58,63-75H,5-12H2,1-4H3,(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)/t13-,14-,15+,16?,17?,18?,19?,20-,21-,22?,23?,24-,25-,26?,27?,28-,29-,30+,31+,32?,33?,34?,35-,36-,37?,38-,39-,40-,41-,46-/m0/s1
• InChIKey: APDRTOBBIAXYHG-NBMDKIFOSA-N
• XLogP: -14.65
• TPSA: 640.05 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.32
LogP ≤ 5	-14.65
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine?

The IUPAC name of 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine (CID 176518201) is 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine.

What is the SMILES notation for 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine?

The canonical SMILES for 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine is [H]/N=C(\N)N[C@H]1C(O)C(N=C(N)N)[C@H](O)C(O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](CNCCCCNC[C@@]2(O)C(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC)[C@H](O[C@@H]3C(O)[C@@H](O)C(N=C(N)N)C(O)[C@@H]3N=C(N)N)O[C@H]2C)C1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC.

What is the InChIKey of 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine?

The InChIKey is APDRTOBBIAXYHG-NBMDKIFOSA-N. The full InChI is InChI=1S/C46H90N16O21/c1-13-15(34(80-38-22(55-3)30(71)24(65)16(10-63)78-38)40(76-13)81-35-20(61-44(51)52)26(67)18(59-42(47)48)28(69)32(35)73)9-57-7-5-6-8-58-12-46(75)14(2)77-41(37(46)83-39-23(56-4)31(72)25(66)17(11-64)79-39)82-36-21(62-45(53)54)27(68)19(60-43(49)50)29(70)33(36)74/h13-41,55-58,63-75H,5-12H2,1-4H3,(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)/t13-,14-,15+,16?,17?,18?,19?,20-,21-,22?,23?,24-,25-,26?,27?,28-,29-,30+,31+,32?,33?,34?,35-,36-,37?,38-,39-,40-,41-,46-/m0/s1.

What are the key properties of 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine?

1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine has a molecular weight of 1203.32 g/mol, XLogP of -14.65, 25 rotatable bonds, 26 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,4S)-2-[(2S,4R,5S)-4-[[4-[[(2S,3S,5R)-5-[(1S,2S,5S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylamino]butylamino]methyl]-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine is sourced from PubChem (CID 176518201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).