N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide

C53H92N6O19 — CID 170095512

About N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide

N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide (PubChem CID 170095512) has the molecular formula C53H92N6O19 and a molecular weight of 1117.34 g/mol. Its IUPAC name is N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide
• PubChem CID: 170095512
• Molecular Formula: C53H92N6O19
• Molecular Weight: 1117.34 g/mol
• Exact Mass: 1116.64
• IUPAC Name: N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide
• SMILES: O=C(CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)CCCCCCCCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C53H92N6O19/c60-34-41-52(71)39(62)32-50(77-41)75-28-12-9-16-43(64)54-23-14-25-56-45(66)21-30-73-36-38(58-47(68)18-8-6-4-2-1-3-5-7-11-27-59-48(69)19-20-49(59)70)37-74-31-22-46(67)57-26-15-24-55-44(65)17-10-13-29-76-51-33-40(63)53(72)42(35-61)78-51/h19-20,38-42,50-53,60-63,71-72H,1-18,21-37H2,(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,58,68)/t39-,40-,41-,42-,50-,51-,52-,53-/m1/s1
• InChIKey: VMWJOBNRIZLSQK-MBGOHLATSA-N
• XLogP: -0.61
• TPSA: 359.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 45
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.34
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide?

The IUPAC name of N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide (CID 170095512) is N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide.

What is the SMILES notation for N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide?

The canonical SMILES for N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide is O=C(CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)CCCCCCCCCCCN1C(=O)C=CC1=O.

What is the InChIKey of N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide?

The InChIKey is VMWJOBNRIZLSQK-MBGOHLATSA-N. The full InChI is InChI=1S/C53H92N6O19/c60-34-41-52(71)39(62)32-50(77-41)75-28-12-9-16-43(64)54-23-14-25-56-45(66)21-30-73-36-38(58-47(68)18-8-6-4-2-1-3-5-7-11-27-59-48(69)19-20-49(59)70)37-74-31-22-46(67)57-26-15-24-55-44(65)17-10-13-29-76-51-33-40(63)53(72)42(35-61)78-51/h19-20,38-42,50-53,60-63,71-72H,1-18,21-37H2,(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,58,68)/t39-,40-,41-,42-,50-,51-,52-,53-/m1/s1.

What are the key properties of N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide?

N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide has a molecular weight of 1117.34 g/mol, XLogP of -0.61, 45 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-12-(2,5-dioxopyrrol-1-yl)dodecanamide is sourced from PubChem (CID 170095512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).