tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate

C23H36N4O5 — CID 118899179

IUPACtert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate
SMILESC[C@H](NC(=O)C[C@H](CC(=O)NC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C23H36N4O5/c1-15(20(30)25-16-11-9-8-10-12-16)24-18(28)13-17(14-19(29)27-22(2,3)4)26-21(31)32-23(5,6)7/h8-12,15,17H,13-14H2,1-7H3,(H,24,28)(H,25,30)(H,26,31)(H,27,29)/t15-,17+/m0/s1
InChIKeyCMDAXKXVRQVKIJ-DOTOQJQBSA-N
MW448.56 g/mol
LogP2.72
Rot. Bonds8

About tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate

tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate (PubChem CID 118899179) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate
PubChem CID118899179
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Nametert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate
SMILESC[C@H](NC(=O)C[C@H](CC(=O)NC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C23H36N4O5/c1-15(20(30)25-16-11-9-8-10-12-16)24-18(28)13-17(14-19(29)27-22(2,3)4)26-21(31)32-23(5,6)7/h8-12,15,17H,13-14H2,1-7H3,(H,24,28)(H,25,30)(H,26,31)(H,27,29)/t15-,17+/m0/s1
InChIKeyCMDAXKXVRQVKIJ-DOTOQJQBSA-N
XLogP2.72
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate (CID 118899179) is tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate is C[C@H](NC(=O)C[C@H](CC(=O)NC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate?
The InChIKey is CMDAXKXVRQVKIJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-15(20(30)25-16-11-9-8-10-12-16)24-18(28)13-17(14-19(29)27-22(2,3)4)26-21(31)32-23(5,6)7/h8-12,15,17H,13-14H2,1-7H3,(H,24,28)(H,25,30)(H,26,31)(H,27,29)/t15-,17+/m0/s1.
What are the key properties of tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate?
tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate has a molecular weight of 448.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate is sourced from PubChem (CID 118899179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).