(2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide

C75H135N25O24 — CID 118880514

About (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide

(2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide (PubChem CID 118880514) has the molecular formula C75H135N25O24 and a molecular weight of 1771.06 g/mol. Its IUPAC name is (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide
• PubChem CID: 118880514
• Molecular Formula: C75H135N25O24
• Molecular Weight: 1771.06 g/mol
• Exact Mass: 1770.01
• IUPAC Name: (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide
• SMILES: CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CN=C(N)N)C(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4COC(CO)C(O)C4N)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(O)C3O)C(N)C(O)C2O)nn1)CC(N)=O
• InChI: InChI=1S/C75H135N25O24/c1-3-5-6-7-16-54(106)91-45(15-10-19-87-74(83)84)46(102)25-38(28-90-75(85)86)71(118)98(22-12-24-100-32-40(93-95-100)14-9-18-53(105)89-30-48-62(112)64(114)66(116)73(122-48)124-70-44(79)27-43(78)69(67(70)117)120-50-37-119-49(36-101)60(110)57(50)81)35-56(108)96(20-4-2)34-55(107)97(33-51(80)103)21-11-23-99-31-39(92-94-99)13-8-17-52(104)88-29-47-61(111)63(113)58(82)72(121-47)123-68-42(77)26-41(76)59(109)65(68)115/h31-32,38,41-45,47-50,57-70,72-73,101,109-117H,3-30,33-37,76-79,81-82H2,1-2H3,(H2,80,103)(H,88,104)(H,89,105)(H,91,106)(H4,83,84,87)(H4,85,86,90)/t38-,41?,42?,43?,44?,45-,47?,48?,49?,50?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,72?,73?/m0/s1
• InChIKey: PRILBVYUSURHRA-LRVBEFPWSA-N
• XLogP: -12.65
• TPSA: 812.41 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 38
• Rotatable Bonds: 51
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.06
LogP ≤ 5	-12.65
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	38

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 (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide?

The IUPAC name of (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide (CID 118880514) is (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide.

What is the SMILES notation for (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide?

The canonical SMILES for (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide is CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CN=C(N)N)C(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4COC(CO)C(O)C4N)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(O)C3O)C(N)C(O)C2O)nn1)CC(N)=O.

What is the InChIKey of (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide?

The InChIKey is PRILBVYUSURHRA-LRVBEFPWSA-N. The full InChI is InChI=1S/C75H135N25O24/c1-3-5-6-7-16-54(106)91-45(15-10-19-87-74(83)84)46(102)25-38(28-90-75(85)86)71(118)98(22-12-24-100-32-40(93-95-100)14-9-18-53(105)89-30-48-62(112)64(114)66(116)73(122-48)124-70-44(79)27-43(78)69(67(70)117)120-50-37-119-49(36-101)60(110)57(50)81)35-56(108)96(20-4-2)34-55(107)97(33-51(80)103)21-11-23-99-31-39(92-94-99)13-8-17-52(104)88-29-47-61(111)63(113)58(82)72(121-47)123-68-42(77)26-41(76)59(109)65(68)115/h31-32,38,41-45,47-50,57-70,72-73,101,109-117H,3-30,33-37,76-79,81-82H2,1-2H3,(H2,80,103)(H,88,104)(H,89,105)(H,91,106)(H4,83,84,87)(H4,85,86,90)/t38-,41?,42?,43?,44?,45-,47?,48?,49?,50?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,72?,73?/m0/s1.

What are the key properties of (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide?

(2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide has a molecular weight of 1771.06 g/mol, XLogP of -12.65, 51 rotatable bonds, 24 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[2-[[2-[3-[4-[4-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-N-[3-[4-[4-[[6-[4,6-diamino-3-[4-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propyl]-8-(diaminomethylideneamino)-2-[(diaminomethylideneamino)methyl]-5-(heptanoylamino)-4-oxooctanamide is sourced from PubChem (CID 118880514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).