[3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium

C40H65N7O13P+ — CID 71002976

About [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium

[3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium (PubChem CID 71002976) has the molecular formula C40H65N7O13P+ and a molecular weight of 882.97 g/mol. Its IUPAC name is [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium.

Molecular Properties

• Compound Name: [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium
• PubChem CID: 71002976
• Molecular Formula: C40H65N7O13P+
• Molecular Weight: 882.97 g/mol
• Exact Mass: 882.44
• IUPAC Name: [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium
• SMILES: CCCCC1NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CC[P+](=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC1=O
• InChI: InChI=1S/C40H64N7O13P/c1-3-4-12-31-38(52)44-28-36(50)43-29-37(51)45-33(27-30-10-6-5-7-11-30)40(54)47-32(39(53)46-31)13-8-9-16-41-34(48)14-18-57-20-22-59-24-25-60-23-21-58-19-17-42-35(49)15-26-61(55)56-2/h5-7,10-11,31-33H,3-4,8-9,12-29H2,1-2H3,(H6-,41,42,43,44,45,46,47,48,49,50,51,52,53,54)/p+1/t31?,32-,33?/m0/s1
• InChIKey: PYYRRABWOLYAGF-OMYKBPHGSA-O
• XLogP: -0.24
• TPSA: 266.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.97
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium?

The IUPAC name of [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium (CID 71002976) is [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium.

What is the SMILES notation for [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium?

The canonical SMILES for [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium is CCCCC1NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CC[P+](=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC1=O.

What is the InChIKey of [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium?

The InChIKey is PYYRRABWOLYAGF-OMYKBPHGSA-O. The full InChI is InChI=1S/C40H64N7O13P/c1-3-4-12-31-38(52)44-28-36(50)43-29-37(51)45-33(27-30-10-6-5-7-11-30)40(54)47-32(39(53)46-31)13-8-9-16-41-34(48)14-18-57-20-22-59-24-25-60-23-21-58-19-17-42-35(49)15-26-61(55)56-2/h5-7,10-11,31-33H,3-4,8-9,12-29H2,1-2H3,(H6-,41,42,43,44,45,46,47,48,49,50,51,52,53,54)/p+1/t31?,32-,33?/m0/s1.

What are the key properties of [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium?

[3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium has a molecular weight of 882.97 g/mol, XLogP of -0.24, 29 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-[2-[2-[3-[4-[(2S)-14-benzyl-5-butyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-methoxy-oxophosphanium is sourced from PubChem (CID 71002976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).