(2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide

C22H32N3O4P — CID 10993761

IUPAC(2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide
SMILESCCCC(NC(=O)[C@@H](N)CCCCN)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H32N3O4P/c1-2-11-21(25-22(26)20(24)16-9-10-17-23)30(27,28-18-12-5-3-6-13-18)29-19-14-7-4-8-15-19/h3-8,12-15,20-21H,2,9-11,16-17,23-24H2,1H3,(H,25,26)/t20-,21?/m0/s1
InChIKeyYRUODNOQCVIIQZ-BGERDNNASA-N
MW433.49 g/mol
LogP4.04
Rot. Bonds13

About (2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide

(2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide (PubChem CID 10993761) has the molecular formula C22H32N3O4P and a molecular weight of 433.49 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide
PubChem CID10993761
Molecular FormulaC22H32N3O4P
Molecular Weight433.49 g/mol
Exact Mass433.21
IUPAC Name(2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide
SMILESCCCC(NC(=O)[C@@H](N)CCCCN)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H32N3O4P/c1-2-11-21(25-22(26)20(24)16-9-10-17-23)30(27,28-18-12-5-3-6-13-18)29-19-14-7-4-8-15-19/h3-8,12-15,20-21H,2,9-11,16-17,23-24H2,1H3,(H,25,26)/t20-,21?/m0/s1
InChIKeyYRUODNOQCVIIQZ-BGERDNNASA-N
XLogP4.04
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid
CID 88828280
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide
CID 171988637
1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea
CID 15312766
(2R)-2,6-diamino-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]hexanamide
CID 131709054
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
(2S)-2,6-diamino-N-[1-(2-hydroxyphenyl)propan-2-yl]hexanamide
CID 156568497
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide (CID 10993761) is (2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide is CCCC(NC(=O)[C@@H](N)CCCCN)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of (2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide?
The InChIKey is YRUODNOQCVIIQZ-BGERDNNASA-N. The full InChI is InChI=1S/C22H32N3O4P/c1-2-11-21(25-22(26)20(24)16-9-10-17-23)30(27,28-18-12-5-3-6-13-18)29-19-14-7-4-8-15-19/h3-8,12-15,20-21H,2,9-11,16-17,23-24H2,1H3,(H,25,26)/t20-,21?/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide?
(2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide has a molecular weight of 433.49 g/mol, XLogP of 4.04, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide is sourced from PubChem (CID 10993761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).