tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate

C31H50NO9P — CID 143701641

IUPACtert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate
SMILESCC1C=CC(CCCCOCCCCCCN(CC(O)c2ccc(OP(=O)(O)O)c(CO)c2)C(=O)OC(C)(C)C)=CC1
InChIInChI=1S/C31H50NO9P/c1-24-12-14-25(15-13-24)11-7-10-20-39-19-9-6-5-8-18-32(30(35)40-31(2,3)4)22-28(34)26-16-17-29(27(21-26)23-33)41-42(36,37)38/h12,14-17,21,24,28,33-34H,5-11,13,18-20,22-23H2,1-4H3,(H2,36,37,38)
InChIKeyXTTZANXVAABSDM-UHFFFAOYSA-N
MW611.71 g/mol
LogP6.19
Rot. Bonds18

About tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate

tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate (PubChem CID 143701641) has the molecular formula C31H50NO9P and a molecular weight of 611.71 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate
PubChem CID143701641
Molecular FormulaC31H50NO9P
Molecular Weight611.71 g/mol
Exact Mass611.32
IUPAC Nametert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate
SMILESCC1C=CC(CCCCOCCCCCCN(CC(O)c2ccc(OP(=O)(O)O)c(CO)c2)C(=O)OC(C)(C)C)=CC1
InChIInChI=1S/C31H50NO9P/c1-24-12-14-25(15-13-24)11-7-10-20-39-19-9-6-5-8-18-32(30(35)40-31(2,3)4)22-28(34)26-16-17-29(27(21-26)23-33)41-42(36,37)38/h12,14-17,21,24,28,33-34H,5-11,13,18-20,22-23H2,1-4H3,(H2,36,37,38)
InChIKeyXTTZANXVAABSDM-UHFFFAOYSA-N
XLogP6.19
TPSA145.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate (CID 143701641) is tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate is CC1C=CC(CCCCOCCCCCCN(CC(O)c2ccc(OP(=O)(O)O)c(CO)c2)C(=O)OC(C)(C)C)=CC1.
What is the InChIKey of tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate?
The InChIKey is XTTZANXVAABSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50NO9P/c1-24-12-14-25(15-13-24)11-7-10-20-39-19-9-6-5-8-18-32(30(35)40-31(2,3)4)22-28(34)26-16-17-29(27(21-26)23-33)41-42(36,37)38/h12,14-17,21,24,28,33-34H,5-11,13,18-20,22-23H2,1-4H3,(H2,36,37,38).
What are the key properties of tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate?
tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate has a molecular weight of 611.71 g/mol, XLogP of 6.19, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-2-[3-(hydroxymethyl)-4-phosphonooxyphenyl]ethyl]-N-[6-[4-(4-methylcyclohexa-1,5-dien-1-yl)butoxy]hexyl]carbamate is sourced from PubChem (CID 143701641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).