(2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide

C80H143N11O32 — CID 167293039

About (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide

(2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide (PubChem CID 167293039) has the molecular formula C80H143N11O32 and a molecular weight of 1771.07 g/mol. Its IUPAC name is (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide
• PubChem CID: 167293039
• Molecular Formula: C80H143N11O32
• Molecular Weight: 1771.07 g/mol
• Exact Mass: 1769.99
• IUPAC Name: (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide
• SMILES: CC(=O)NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCCCCNC(=O)[C@H]2C[C@@H](O)[C@H](COC(C)C)O2)OC(CO)C(O)C1O
• InChI: InChI=1S/C80H143N11O32/c1-50(2)119-46-59-54(98)42-55(120-59)76(112)87-29-15-10-8-6-7-9-11-25-66(105)91-80(47-113-39-26-63(102)84-33-19-30-81-60(99)22-12-16-36-116-77-67(88-51(3)95)73(109)70(106)56(43-92)121-77,48-114-40-27-64(103)85-34-20-31-82-61(100)23-13-17-37-117-78-68(89-52(4)96)74(110)71(107)57(44-93)122-78)49-115-41-28-65(104)86-35-21-32-83-62(101)24-14-18-38-118-79-69(90-53(5)97)75(111)72(108)58(45-94)123-79/h50,54-59,67-75,77-79,92-94,98,106-111H,6-49H2,1-5H3,(H,81,99)(H,82,100)(H,83,101)(H,84,102)(H,85,103)(H,86,104)(H,87,112)(H,88,95)(H,89,96)(H,90,97)(H,91,105)/t54-,55-,56?,57?,58?,59+,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?/m1/s1
• InChIKey: KRVBJJHVWHNEOP-JSSILAIOSA-N
• XLogP: -5.50
• TPSA: 623.93 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 32
• Rotatable Bonds: 66
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.07
LogP ≤ 5	-5.50
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide?

The IUPAC name of (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide (CID 167293039) is (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide?

The canonical SMILES for (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide is CC(=O)NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCCCCNC(=O)[C@H]2C[C@@H](O)[C@H](COC(C)C)O2)OC(CO)C(O)C1O.

What is the InChIKey of (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide?

The InChIKey is KRVBJJHVWHNEOP-JSSILAIOSA-N. The full InChI is InChI=1S/C80H143N11O32/c1-50(2)119-46-59-54(98)42-55(120-59)76(112)87-29-15-10-8-6-7-9-11-25-66(105)91-80(47-113-39-26-63(102)84-33-19-30-81-60(99)22-12-16-36-116-77-67(88-51(3)95)73(109)70(106)56(43-92)121-77,48-114-40-27-64(103)85-34-20-31-82-61(100)23-13-17-37-117-78-68(89-52(4)96)74(110)71(107)57(44-93)122-78)49-115-41-28-65(104)86-35-21-32-83-62(101)24-14-18-38-118-79-69(90-53(5)97)75(111)72(108)58(45-94)123-79/h50,54-59,67-75,77-79,92-94,98,106-111H,6-49H2,1-5H3,(H,81,99)(H,82,100)(H,83,101)(H,84,102)(H,85,103)(H,86,104)(H,87,112)(H,88,95)(H,89,96)(H,90,97)(H,91,105)/t54-,55-,56?,57?,58?,59+,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?/m1/s1.

What are the key properties of (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide?

(2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide has a molecular weight of 1771.07 g/mol, XLogP of -5.50, 66 rotatable bonds, 21 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5S)-N-[10-[[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecyl]-4-hydroxy-5-(propan-2-yloxymethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167293039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).