(3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide

C24H33N2O2P — CID 135033744

IUPAC(3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide
SMILESCCN(CC)C(=O)C[C@H](C)NP1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1
InChIInChI=1S/C24H33N2O2P/c1-4-26(5-2)24(27)18-19(3)25-29(28)22(20-12-8-6-9-13-20)16-17-23(29)21-14-10-7-11-15-21/h6-15,19,22-23H,4-5,16-18H2,1-3H3,(H,25,28)/t19-,22-,23-/m0/s1
InChIKeyHPXUQGIUSWPRCZ-VJBMBRPKSA-N
MW412.51 g/mol
LogP5.78
Rot. Bonds8

About (3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide

(3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide (PubChem CID 135033744) has the molecular formula C24H33N2O2P and a molecular weight of 412.51 g/mol. Its IUPAC name is (3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide.

Molecular Properties

Compound Name(3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide
PubChem CID135033744
Molecular FormulaC24H33N2O2P
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name(3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide
SMILESCCN(CC)C(=O)C[C@H](C)NP1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1
InChIInChI=1S/C24H33N2O2P/c1-4-26(5-2)24(27)18-19(3)25-29(28)22(20-12-8-6-9-13-20)16-17-23(29)21-14-10-7-11-15-21/h6-15,19,22-23H,4-5,16-18H2,1-3H3,(H,25,28)/t19-,22-,23-/m0/s1
InChIKeyHPXUQGIUSWPRCZ-VJBMBRPKSA-N
XLogP5.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-4-[benzyl(ethyl)amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 95322825
(2S,5R)-N,N-diethyl-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine
CID 102200223
cis-ethyl (1R,2S)-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]cyclopentane-1-carboxylate
CID 135033787
ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate
CID 135033626
N,N-diethyl-2-[(2-phenylcyclohexyl)amino]acetamide
CID 115712662
N-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutan-2-yl]benzamide
CID 78855760
3-acetamido-N,N-diethyl-3-phenylpropanamide
CID 78777211
N-[4-[ethyl(2-phenylethyl)amino]-4-oxobutan-2-yl]benzamide
CID 75807602
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 122240312
(3S)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethyl-3-phenylpropanamide
CID 98304900
2-(benzylamino)-N,N-diethylacetamide
CID 10857021
(2S,5S)-1-(2-methylphenyl)-2,5-diphenyl-1λ5-phospholane 1-oxide
CID 11581020

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide?
The IUPAC name of (3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide (CID 135033744) is (3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide.
What is the SMILES notation for (3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide?
The canonical SMILES for (3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide is CCN(CC)C(=O)C[C@H](C)NP1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1.
What is the InChIKey of (3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide?
The InChIKey is HPXUQGIUSWPRCZ-VJBMBRPKSA-N. The full InChI is InChI=1S/C24H33N2O2P/c1-4-26(5-2)24(27)18-19(3)25-29(28)22(20-12-8-6-9-13-20)16-17-23(29)21-14-10-7-11-15-21/h6-15,19,22-23H,4-5,16-18H2,1-3H3,(H,25,28)/t19-,22-,23-/m0/s1.
What are the key properties of (3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide?
(3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide has a molecular weight of 412.51 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide is sourced from PubChem (CID 135033744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).