N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide

C30H56N7O12P — CID 166686747

About N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide

N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide (PubChem CID 166686747) has the molecular formula C30H56N7O12P and a molecular weight of 737.79 g/mol. Its IUPAC name is N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide
• PubChem CID: 166686747
• Molecular Formula: C30H56N7O12P
• Molecular Weight: 737.79 g/mol
• Exact Mass: 737.37
• IUPAC Name: N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide
• SMILES: COP(=O)(Oc1ccc(CC(C(=O)NCCOCCON)N(CC(=O)NCCOCCON)CC(=O)NCCOCCON)cc1)C(C)(C)C
• InChI: InChI=1S/C30H56N7O12P/c1-30(2,3)50(41,42-4)49-25-7-5-24(6-8-25)21-26(29(40)36-11-14-45-17-20-48-33)37(22-27(38)34-9-12-43-15-18-46-31)23-28(39)35-10-13-44-16-19-47-32/h5-8,26H,9-23,31-33H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)
• InChIKey: URWOBSXUUUIBPU-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 259.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.79
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide?

The IUPAC name of N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide (CID 166686747) is N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide.

What is the SMILES notation for N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide?

The canonical SMILES for N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide is COP(=O)(Oc1ccc(CC(C(=O)NCCOCCON)N(CC(=O)NCCOCCON)CC(=O)NCCOCCON)cc1)C(C)(C)C.

What is the InChIKey of N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide?

The InChIKey is URWOBSXUUUIBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N7O12P/c1-30(2,3)50(41,42-4)49-25-7-5-24(6-8-25)21-26(29(40)36-11-14-45-17-20-48-33)37(22-27(38)34-9-12-43-15-18-46-31)23-28(39)35-10-13-44-16-19-47-32/h5-8,26H,9-23,31-33H2,1-4H3,(H,34,38)(H,35,39)(H,36,40).

What are the key properties of N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide?

N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide has a molecular weight of 737.79 g/mol, XLogP of -1.01, 29 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide is sourced from PubChem (CID 166686747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).