(2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide

About (2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide

(2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide (PubChem CID 161465769) has the molecular formula C78H125N19O32 and a molecular weight of 1840.96 g/mol. Its IUPAC name is (2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide.

Molecular Properties

Compound Name	(2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide
PubChem CID	161465769
Molecular Formula	C78H125N19O32
Molecular Weight	1840.96 g/mol
Exact Mass	1839.87
IUPAC Name	(2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide
SMILES	C=C(CCCNC(=O)[C@H](CCCCN(Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)N(Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)CCC1=C(C)C(=O)OC1=O
InChI	InChI=1S/C78H125N19O32/c1-44(12-13-54-45(2)73(115)129-74(54)116)10-9-14-79-72(114)55(93(34-52-38-96(90-86-52)18-22-119-26-30-123-77-62(82-48(5)104)70(112)66(108)58(42-100)127-77)35-53-39-97(91-87-53)19-23-120-27-31-124-78-63(83-49(6)105)71(113)67(109)59(43-101)128-78)11-7-8-15-92(32-50-36-94(88-84-50)16-20-117-24-28-121-75-60(80-46(3)102)68(110)64(106)56(40-98)125-75)33-51-37-95(89-85-51)17-21-118-25-29-122-76-61(81-47(4)103)69(111)65(107)57(41-99)126-76/h36-39,55-71,75-78,98-101,106-113H,1,7-35,40-43H2,2-6H3,(H,79,114)(H,80,102)(H,81,103)(H,82,104)(H,83,105)/t55-,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,75?,76?,77?,78?/m0/s1
InChIKey	PCNJVQSMGMCVFC-FKJVTEPNSA-N
XLogP	-9.16
TPSA	671.71 Å²
H-Bond Donors	17
H-Bond Acceptors	46
Rotatable Bonds	58
Heavy Atoms	129
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1840.96
LogP ≤ 5	-9.16
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide?

The IUPAC name of (2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide (CID 161465769) is (2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide.

What is the SMILES notation for (2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide?

The canonical SMILES for (2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide is C=C(CCCNC(=O)[C@H](CCCCN(Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)N(Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)Cc1cn(CCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1)CCC1=C(C)C(=O)OC1=O.

What is the InChIKey of (2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide?

The InChIKey is PCNJVQSMGMCVFC-FKJVTEPNSA-N. The full InChI is InChI=1S/C78H125N19O32/c1-44(12-13-54-45(2)73(115)129-74(54)116)10-9-14-79-72(114)55(93(34-52-38-96(90-86-52)18-22-119-26-30-123-77-62(82-48(5)104)70(112)66(108)58(42-100)127-77)35-53-39-97(91-87-53)19-23-120-27-31-124-78-63(83-49(6)105)71(113)67(109)59(43-101)128-78)11-7-8-15-92(32-50-36-94(88-84-50)16-20-117-24-28-121-75-60(80-46(3)102)68(110)64(106)56(40-98)125-75)33-51-37-95(89-85-51)17-21-118-25-29-122-76-61(81-47(4)103)69(111)65(107)57(41-99)126-76/h36-39,55-71,75-78,98-101,106-113H,1,7-35,40-43H2,2-6H3,(H,79,114)(H,80,102)(H,81,103)(H,82,104)(H,83,105)/t55-,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,75?,76?,77?,78?/m0/s1.

What are the key properties of (2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide?

(2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide has a molecular weight of 1840.96 g/mol, XLogP of -9.16, 58 rotatable bonds, 17 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-bis[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[6-(4-methyl-2,5-dioxofuran-3-yl)-4-methylidenehexyl]hexanamide is sourced from PubChem (CID 161465769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).