(2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide

C23H36N4O4 — CID 118950333

IUPAC(2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide
SMILESCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)NC(C)(C)C
InChIInChI=1S/C23H36N4O4/c1-7-24-21(30)19(28)17(14-16-11-9-8-10-12-16)25-20(29)18(13-15(2)3)26-22(31)27-23(4,5)6/h8-12,15,17-18H,7,13-14H2,1-6H3,(H,24,30)(H,25,29)(H2,26,27,31)/t17?,18-/m0/s1
InChIKeyXMQFDZMMGPQKIU-ZVAWYAOSSA-N
MW432.57 g/mol
LogP1.93
Rot. Bonds10

About (2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide

(2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide (PubChem CID 118950333) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is (2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide
PubChem CID118950333
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name(2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide
SMILESCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)NC(C)(C)C
InChIInChI=1S/C23H36N4O4/c1-7-24-21(30)19(28)17(14-16-11-9-8-10-12-16)25-20(29)18(13-15(2)3)26-22(31)27-23(4,5)6/h8-12,15,17-18H,7,13-14H2,1-6H3,(H,24,30)(H,25,29)(H2,26,27,31)/t17?,18-/m0/s1
InChIKeyXMQFDZMMGPQKIU-ZVAWYAOSSA-N
XLogP1.93
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 135306485
2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 135306465
(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylcarbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 10720444
N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide
CID 138470037
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
(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide
CID 167427951
2-methoxyethyl N-[1-[[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138527352
2-methoxyethyl N-[1-[[4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 76566758
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid
CID 106330586
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide (CID 118950333) is (2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide is CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)NC(C)(C)C.
What is the InChIKey of (2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The InChIKey is XMQFDZMMGPQKIU-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-7-24-21(30)19(28)17(14-16-11-9-8-10-12-16)25-20(29)18(13-15(2)3)26-22(31)27-23(4,5)6/h8-12,15,17-18H,7,13-14H2,1-6H3,(H,24,30)(H,25,29)(H2,26,27,31)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide?
(2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide has a molecular weight of 432.57 g/mol, XLogP of 1.93, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 118950333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).