N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide

C28H38F3N5O3 — CID 10187492

IUPACN-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide
SMILESCCNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H](CNCc1ccc(C)cc1C)C(=O)NC(C)(C)C
InChIInChI=1S/C28H38F3N5O3/c1-7-33-22-11-10-20(28(29,30)31)13-21(22)25(38)34-16-24(37)35-23(26(39)36-27(4,5)6)15-32-14-19-9-8-17(2)12-18(19)3/h8-13,23,32-33H,7,14-16H2,1-6H3,(H,34,38)(H,35,37)(H,36,39)/t23-/m0/s1
InChIKeyONYNFACZHHCTDA-QHCPKHFHSA-N
MW549.64 g/mol
LogP3.67
Rot. Bonds11

About N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide

N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide (PubChem CID 10187492) has the molecular formula C28H38F3N5O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide
PubChem CID10187492
Molecular FormulaC28H38F3N5O3
Molecular Weight549.64 g/mol
Exact Mass549.29
IUPAC NameN-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide
SMILESCCNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H](CNCc1ccc(C)cc1C)C(=O)NC(C)(C)C
InChIInChI=1S/C28H38F3N5O3/c1-7-33-22-11-10-20(28(29,30)31)13-21(22)25(38)34-16-24(37)35-23(26(39)36-27(4,5)6)15-32-14-19-9-8-17(2)12-18(19)3/h8-13,23,32-33H,7,14-16H2,1-6H3,(H,34,38)(H,35,37)(H,36,39)/t23-/m0/s1
InChIKeyONYNFACZHHCTDA-QHCPKHFHSA-N
XLogP3.67
TPSA111.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide (CID 10187492) is N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide is CCNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H](CNCc1ccc(C)cc1C)C(=O)NC(C)(C)C.
What is the InChIKey of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is ONYNFACZHHCTDA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38F3N5O3/c1-7-33-22-11-10-20(28(29,30)31)13-21(22)25(38)34-16-24(37)35-23(26(39)36-27(4,5)6)15-32-14-19-9-8-17(2)12-18(19)3/h8-13,23,32-33H,7,14-16H2,1-6H3,(H,34,38)(H,35,37)(H,36,39)/t23-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide?
N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 549.64 g/mol, XLogP of 3.67, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(ethylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10187492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).