2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate

C53H97N5O24 — CID 118055664

About 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate

2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate (PubChem CID 118055664) has the molecular formula C53H97N5O24 and a molecular weight of 1188.37 g/mol. Its IUPAC name is 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate
• PubChem CID: 118055664
• Molecular Formula: C53H97N5O24
• Molecular Weight: 1188.37 g/mol
• Exact Mass: 1187.65
• IUPAC Name: 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate
• SMILES: COCCCNC(=O)CCCC(=O)NC(CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCOC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C53H97N5O24/c1-33-43(66)46(69)36(28-59)80-49(33)76-22-9-18-55-39(62)12-5-6-16-53(58-42(65)14-7-13-40(63)54-17-8-21-73-4,31-74-25-15-41(64)56-19-10-23-77-50-34(2)44(67)47(70)37(29-60)81-50)32-75-26-27-79-52(72)57-20-11-24-78-51-35(3)45(68)48(71)38(30-61)82-51/h33-38,43-51,59-61,66-71H,5-32H2,1-4H3,(H,54,63)(H,55,62)(H,56,64)(H,57,72)(H,58,65)/t33?,34?,35?,36?,37?,38?,43-,44-,45-,46+,47+,48+,49-,50-,51-,53?/m1/s1
• InChIKey: ZRXFVSVJPZSIOJ-WAIQGWJLSA-N
• XLogP: -3.45
• TPSA: 419.87 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.37
LogP ≤ 5	-3.45
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate?

The IUPAC name of 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate (CID 118055664) is 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate.

What is the SMILES notation for 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate?

The canonical SMILES for 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate is COCCCNC(=O)CCCC(=O)NC(CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCOC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate?

The InChIKey is ZRXFVSVJPZSIOJ-WAIQGWJLSA-N. The full InChI is InChI=1S/C53H97N5O24/c1-33-43(66)46(69)36(28-59)80-49(33)76-22-9-18-55-39(62)12-5-6-16-53(58-42(65)14-7-13-40(63)54-17-8-21-73-4,31-74-25-15-41(64)56-19-10-23-77-50-34(2)44(67)47(70)37(29-60)81-50)32-75-26-27-79-52(72)57-20-11-24-78-51-35(3)45(68)48(71)38(30-61)82-51/h33-38,43-51,59-61,66-71H,5-32H2,1-4H3,(H,54,63)(H,55,62)(H,56,64)(H,57,72)(H,58,65)/t33?,34?,35?,36?,37?,38?,43-,44-,45-,46+,47+,48+,49-,50-,51-,53?/m1/s1.

What are the key properties of 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate?

2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate has a molecular weight of 1188.37 g/mol, XLogP of -3.45, 42 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 118055664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).