(2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

C33H44N3O5P — CID 10008633

IUPAC(2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H44N3O5P/c1-5-31(42(39,40-23-27-17-11-7-12-18-27)41-24-28-19-13-8-14-20-28)35-29(21-25(2)3)33(38)36-30(32(37)34-4)22-26-15-9-6-10-16-26/h6-20,25,29-31,35H,5,21-24H2,1-4H3,(H,34,37)(H,36,38)/t29-,30+,31-/m1/s1
InChIKeyNOKKPURHBLVHGN-MJSOWUPRSA-N
MW593.71 g/mol
LogP5.83
Rot. Bonds17

About (2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

(2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 10008633) has the molecular formula C33H44N3O5P and a molecular weight of 593.71 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
PubChem CID10008633
Molecular FormulaC33H44N3O5P
Molecular Weight593.71 g/mol
Exact Mass593.30
IUPAC Name(2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H44N3O5P/c1-5-31(42(39,40-23-27-17-11-7-12-18-27)41-24-28-19-13-8-14-20-28)35-29(21-25(2)3)33(38)36-30(32(37)34-4)22-26-15-9-6-10-16-26/h6-20,25,29-31,35H,5,21-24H2,1-4H3,(H,34,37)(H,36,38)/t29-,30+,31-/m1/s1
InChIKeyNOKKPURHBLVHGN-MJSOWUPRSA-N
XLogP5.83
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutyl]phosphonic acid
CID 10390023
(2S)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-phenylethanethioyl)amino]pentanamide
CID 18394512
benzyl N-[(2S)-1-[[(2S)-1-bis(phenylmethoxy)phosphoryl-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10842030
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate
CID 18325205
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
CID 10078561
benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18658486
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57322937
(2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 11145249

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The IUPAC name of (2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 10008633) is (2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.
What is the SMILES notation for (2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The canonical SMILES for (2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is CC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)P(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The InChIKey is NOKKPURHBLVHGN-MJSOWUPRSA-N. The full InChI is InChI=1S/C33H44N3O5P/c1-5-31(42(39,40-23-27-17-11-7-12-18-27)41-24-28-19-13-8-14-20-28)35-29(21-25(2)3)33(38)36-30(32(37)34-4)22-26-15-9-6-10-16-26/h6-20,25,29-31,35H,5,21-24H2,1-4H3,(H,34,37)(H,36,38)/t29-,30+,31-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
(2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 593.71 g/mol, XLogP of 5.83, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 10008633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).