(2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide

C32H53N4O6PS — CID 70041771

IUPAC(2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide
SMILESCCCCOP(=O)(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)c1nccs1)OCCCC
InChIInChI=1S/C32H53N4O6PS/c1-7-9-17-41-43(40,42-18-10-8-2)36-28(22-25-14-12-11-13-15-25)31(39)35-27(21-24(5)6)30(38)34-26(20-23(3)4)29(37)32-33-16-19-44-32/h11-16,19,23-24,26-29,37H,7-10,17-18,20-22H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)/t26-,27-,28-,29+/m0/s1
InChIKeyWSOAPBNYTDBHFP-XFTNXAEASA-N
MW652.84 g/mol
LogP6.18
Rot. Bonds22

About (2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide (PubChem CID 70041771) has the molecular formula C32H53N4O6PS and a molecular weight of 652.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide
PubChem CID70041771
Molecular FormulaC32H53N4O6PS
Molecular Weight652.84 g/mol
Exact Mass652.34
IUPAC Name(2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide
SMILESCCCCOP(=O)(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)c1nccs1)OCCCC
InChIInChI=1S/C32H53N4O6PS/c1-7-9-17-41-43(40,42-18-10-8-2)36-28(22-25-14-12-11-13-15-25)31(39)35-27(21-24(5)6)30(38)34-26(20-23(3)4)29(37)32-33-16-19-44-32/h11-16,19,23-24,26-29,37H,7-10,17-18,20-22H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)/t26-,27-,28-,29+/m0/s1
InChIKeyWSOAPBNYTDBHFP-XFTNXAEASA-N
XLogP6.18
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide
CID 70044039
tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 70044060
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
(2S)-2-[[(2S)-2-[[ethoxy(methyl)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54451073
(2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 70043607
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
2-methoxyethyl N-[1-[[4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 76566758
2-methoxyethyl N-[1-[[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138527352
benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70041244
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
(2S)-2-[[(2S)-3-(4-butoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 175929334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide (CID 70041771) is (2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide is CCCCOP(=O)(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)c1nccs1)OCCCC.
What is the InChIKey of (2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
The InChIKey is WSOAPBNYTDBHFP-XFTNXAEASA-N. The full InChI is InChI=1S/C32H53N4O6PS/c1-7-9-17-41-43(40,42-18-10-8-2)36-28(22-25-14-12-11-13-15-25)31(39)35-27(21-24(5)6)30(38)34-26(20-23(3)4)29(37)32-33-16-19-44-32/h11-16,19,23-24,26-29,37H,7-10,17-18,20-22H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)/t26-,27-,28-,29+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide has a molecular weight of 652.84 g/mol, XLogP of 6.18, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 70041771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).