2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide

C33H40N4O4 — CID 46853768

IUPAC2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccccc1Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC(C)(C)C
InChIInChI=1S/C33H40N4O4/c1-22(2)20-28(36-30(39)25-18-12-13-19-26(25)34-24-16-10-7-11-17-24)31(40)35-27(21-23-14-8-6-9-15-23)29(38)32(41)37-33(3,4)5/h6-19,22,27-28,34H,20-21H2,1-5H3,(H,35,40)(H,36,39)(H,37,41)/t27-,28-/m0/s1
InChIKeyPBHKPXGBTQQUTD-NSOVKSMOSA-N
MW556.71 g/mol
LogP4.79
Rot. Bonds12

About 2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide

2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 46853768) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID46853768
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Name2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccccc1Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC(C)(C)C
InChIInChI=1S/C33H40N4O4/c1-22(2)20-28(36-30(39)25-18-12-13-19-26(25)34-24-16-10-7-11-17-24)31(40)35-27(21-23-14-8-6-9-15-23)29(38)32(41)37-33(3,4)5/h6-19,22,27-28,34H,20-21H2,1-5H3,(H,35,40)(H,36,39)(H,37,41)/t27-,28-/m0/s1
InChIKeyPBHKPXGBTQQUTD-NSOVKSMOSA-N
XLogP4.79
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluoroanilino)benzamide
CID 46853789
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide
CID 46853792
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide
CID 46853771
N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide
CID 138470037
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
CID 46853770
(2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 118950333
N-[1-[[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 135306485
2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid
CID 162945768
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162645637
2-anilino-N-(1-hydroxypropan-2-yl)benzamide
CID 110887420

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 46853768) is 2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)C[C@H](NC(=O)c1ccccc1Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC(C)(C)C.
What is the InChIKey of 2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is PBHKPXGBTQQUTD-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-22(2)20-28(36-30(39)25-18-12-13-19-26(25)34-24-16-10-7-11-17-24)31(40)35-27(21-23-14-8-6-9-15-23)29(38)32(41)37-33(3,4)5/h6-19,22,27-28,34H,20-21H2,1-5H3,(H,35,40)(H,36,39)(H,37,41)/t27-,28-/m0/s1.
What are the key properties of 2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 556.71 g/mol, XLogP of 4.79, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 46853768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).