(2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

C32H45N5O7 — CID 140900029

IUPAC(2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C32H45N5O7/c1-20(2)15-26(37-44)31(43)36-25(17-21-9-7-6-8-10-21)30(42)34-18-27(39)33-19-28(40)35-24(29(41)32(3,4)5)16-22-11-13-23(38)14-12-22/h6-14,20,24-26,37-38,44H,15-19H2,1-5H3,(H,33,39)(H,34,42)(H,35,40)(H,36,43)/t24-,25-,26-/m0/s1
InChIKeyUOPCBMRIXZJXQQ-GSDHBNRESA-N
MW611.74 g/mol
LogP1.39
Rot. Bonds16

About (2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

(2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (PubChem CID 140900029) has the molecular formula C32H45N5O7 and a molecular weight of 611.74 g/mol. Its IUPAC name is (2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
PubChem CID140900029
Molecular FormulaC32H45N5O7
Molecular Weight611.74 g/mol
Exact Mass611.33
IUPAC Name(2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C32H45N5O7/c1-20(2)15-26(37-44)31(43)36-25(17-21-9-7-6-8-10-21)30(42)34-18-27(39)33-19-28(40)35-24(29(41)32(3,4)5)16-22-11-13-23(38)14-12-22/h6-14,20,24-26,37-38,44H,15-19H2,1-5H3,(H,33,39)(H,34,42)(H,35,40)(H,36,43)/t24-,25-,26-/m0/s1
InChIKeyUOPCBMRIXZJXQQ-GSDHBNRESA-N
XLogP1.39
TPSA185.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 51.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide
CID 102333216
methyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 11285332
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 15747211
(2R)-2-[[2-[[2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 124775801
(2R)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10482812
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride
CID 175879443
4-hydroxy-N-[2-[[1-[[1-[[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide
CID 67628230
acetic acid;(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 73354737
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10101868
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71330057
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 91758394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (CID 140900029) is (2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is CC(C)C[C@H](NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The InChIKey is UOPCBMRIXZJXQQ-GSDHBNRESA-N. The full InChI is InChI=1S/C32H45N5O7/c1-20(2)15-26(37-44)31(43)36-25(17-21-9-7-6-8-10-21)30(42)34-18-27(39)33-19-28(40)35-24(29(41)32(3,4)5)16-22-11-13-23(38)14-12-22/h6-14,20,24-26,37-38,44H,15-19H2,1-5H3,(H,33,39)(H,34,42)(H,35,40)(H,36,43)/t24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
(2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide has a molecular weight of 611.74 g/mol, XLogP of 1.39, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxyamino)-N-[(2S)-1-[[2-[[2-[[(2S)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 140900029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).