N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide

C32H35N4O3P — CID 2305131

IUPACN-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide
SMILESO=C(NCC12C[C@H]3C[C@@H](C1)CC(P(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1)(C3)C2)Nc1ccccc1
InChIInChI=1S/C32H35N4O3P/c37-28(34-25-10-4-1-5-11-25)33-22-31-17-23-16-24(18-31)20-32(19-23,21-31)40(29(38)35-26-12-6-2-7-13-26)30(39)36-27-14-8-3-9-15-27/h1-15,23-24H,16-22H2,(H,35,38)(H,36,39)(H2,33,34,37)/t23-,24+,31?,32?
InChIKeySUKYJIVRHVJJCQ-VRFOEYDBSA-N
MW554.63 g/mol
LogP8.09
Rot. Bonds8

About N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide

N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide (PubChem CID 2305131) has the molecular formula C32H35N4O3P and a molecular weight of 554.63 g/mol. Its IUPAC name is N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide.

Molecular Properties

Compound NameN-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide
PubChem CID2305131
Molecular FormulaC32H35N4O3P
Molecular Weight554.63 g/mol
Exact Mass554.24
IUPAC NameN-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide
SMILESO=C(NCC12C[C@H]3C[C@@H](C1)CC(P(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1)(C3)C2)Nc1ccccc1
InChIInChI=1S/C32H35N4O3P/c37-28(34-25-10-4-1-5-11-25)33-22-31-17-23-16-24(18-31)20-32(19-23,21-31)40(29(38)35-26-12-6-2-7-13-26)30(39)36-27-14-8-3-9-15-27/h1-15,23-24H,16-22H2,(H,35,38)(H,36,39)(H2,33,34,37)/t23-,24+,31?,32?
InChIKeySUKYJIVRHVJJCQ-VRFOEYDBSA-N
XLogP8.09
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide?
The IUPAC name of N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide (CID 2305131) is N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide.
What is the SMILES notation for N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide?
The canonical SMILES for N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide is O=C(NCC12C[C@H]3C[C@@H](C1)CC(P(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1)(C3)C2)Nc1ccccc1.
What is the InChIKey of N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide?
The InChIKey is SUKYJIVRHVJJCQ-VRFOEYDBSA-N. The full InChI is InChI=1S/C32H35N4O3P/c37-28(34-25-10-4-1-5-11-25)33-22-31-17-23-16-24(18-31)20-32(19-23,21-31)40(29(38)35-26-12-6-2-7-13-26)30(39)36-27-14-8-3-9-15-27/h1-15,23-24H,16-22H2,(H,35,38)(H,36,39)(H2,33,34,37)/t23-,24+,31?,32?.
What are the key properties of N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide?
N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide has a molecular weight of 554.63 g/mol, XLogP of 8.09, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide is sourced from PubChem (CID 2305131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).