N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide

C72H132N12O29S2 — CID 90394473

About N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide

N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide (PubChem CID 90394473) has the molecular formula C72H132N12O29S2 and a molecular weight of 1694.04 g/mol. Its IUPAC name is N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide.

Molecular Properties

• Compound Name: N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide
• PubChem CID: 90394473
• Molecular Formula: C72H132N12O29S2
• Molecular Weight: 1694.04 g/mol
• Exact Mass: 1692.87
• IUPAC Name: N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide
• SMILES: NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2N)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2N)NC(=O)CCCCC(=O)NCCSSCCCC(=O)N2C[C@H](O)C[C@H]2CO)OC(CO)C(O)C1O
• InChI: InChI=1S/C72H132N12O29S2/c73-60-66(102)63(99)48(40-86)111-69(60)108-29-6-3-14-51(90)76-22-10-25-79-55(94)19-32-105-43-72(83-58(97)17-2-1-13-54(93)82-28-36-115-114-35-9-18-59(98)84-38-47(89)37-46(84)39-85,44-106-33-20-56(95)80-26-11-23-77-52(91)15-4-7-30-109-70-61(74)67(103)64(100)49(41-87)112-70)45-107-34-21-57(96)81-27-12-24-78-53(92)16-5-8-31-110-71-62(75)68(104)65(101)50(42-88)113-71/h46-50,60-71,85-89,99-104H,1-45,73-75H2,(H,76,90)(H,77,91)(H,78,92)(H,79,94)(H,80,95)(H,81,96)(H,82,93)(H,83,97)/t46-,47+,48?,49?,50?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?/m0/s1
• InChIKey: XTHPUYZJSNKGKL-JRBAULNISA-N
• XLogP: -7.42
• TPSA: 636.77 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 34
• Rotatable Bonds: 63
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.04
LogP ≤ 5	-7.42
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide?

The IUPAC name of N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide (CID 90394473) is N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide.

What is the SMILES notation for N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide?

The canonical SMILES for N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide is NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2N)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2N)NC(=O)CCCCC(=O)NCCSSCCCC(=O)N2C[C@H](O)C[C@H]2CO)OC(CO)C(O)C1O.

What is the InChIKey of N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide?

The InChIKey is XTHPUYZJSNKGKL-JRBAULNISA-N. The full InChI is InChI=1S/C72H132N12O29S2/c73-60-66(102)63(99)48(40-86)111-69(60)108-29-6-3-14-51(90)76-22-10-25-79-55(94)19-32-105-43-72(83-58(97)17-2-1-13-54(93)82-28-36-115-114-35-9-18-59(98)84-38-47(89)37-46(84)39-85,44-106-33-20-56(95)80-26-11-23-77-52(91)15-4-7-30-109-70-61(74)67(103)64(100)49(41-87)112-70)45-107-34-21-57(96)81-27-12-24-78-53(92)16-5-8-31-110-71-62(75)68(104)65(101)50(42-88)113-71/h46-50,60-71,85-89,99-104H,1-45,73-75H2,(H,76,90)(H,77,91)(H,78,92)(H,79,94)(H,80,95)(H,81,96)(H,82,93)(H,83,97)/t46-,47+,48?,49?,50?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?/m0/s1.

What are the key properties of N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide?

N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide has a molecular weight of 1694.04 g/mol, XLogP of -7.42, 63 rotatable bonds, 22 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-[[4-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexanediamide is sourced from PubChem (CID 90394473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).