(3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate

C28H46ClN2O8P — CID 156884405

About (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate

(3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate (PubChem CID 156884405) has the molecular formula C28H46ClN2O8P and a molecular weight of 605.11 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate
• PubChem CID: 156884405
• Molecular Formula: C28H46ClN2O8P
• Molecular Weight: 605.11 g/mol
• Exact Mass: 604.27
• IUPAC Name: (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate
• SMILES: CCOP(=O)(OCC)C(O)[C@@H](CCC(=O)C(CC(C)(C)C)NC(=O)OCc1cccc(Cl)c1)CCC(=O)N(C)C
• InChI: InChI=1S/C28H46ClN2O8P/c1-8-38-40(36,39-9-2)26(34)21(14-16-25(33)31(6)7)13-15-24(32)23(18-28(3,4)5)30-27(35)37-19-20-11-10-12-22(29)17-20/h10-12,17,21,23,26,34H,8-9,13-16,18-19H2,1-7H3,(H,30,35)/t21-,23?,26?/m0/s1
• InChIKey: LGWKFZDOFWPPNR-ZMWWRJPQSA-N
• XLogP: 5.79
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.11
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate?

The IUPAC name of (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate (CID 156884405) is (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate.

What is the SMILES notation for (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate?

The canonical SMILES for (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate is CCOP(=O)(OCC)C(O)[C@@H](CCC(=O)C(CC(C)(C)C)NC(=O)OCc1cccc(Cl)c1)CCC(=O)N(C)C.

What is the InChIKey of (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate?

The InChIKey is LGWKFZDOFWPPNR-ZMWWRJPQSA-N. The full InChI is InChI=1S/C28H46ClN2O8P/c1-8-38-40(36,39-9-2)26(34)21(14-16-25(33)31(6)7)13-15-24(32)23(18-28(3,4)5)30-27(35)37-19-20-11-10-12-22(29)17-20/h10-12,17,21,23,26,34H,8-9,13-16,18-19H2,1-7H3,(H,30,35)/t21-,23?,26?/m0/s1.

What are the key properties of (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate?

(3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate has a molecular weight of 605.11 g/mol, XLogP of 5.79, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl N-[(8S)-8-[diethoxyphosphoryl(hydroxy)methyl]-11-(dimethylamino)-2,2-dimethyl-5,11-dioxoundecan-4-yl]carbamate is sourced from PubChem (CID 156884405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).