tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H45N3O5 — CID 18036429

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036429) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18036429
• Molecular Formula: C27H45N3O5
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.34
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C
• InChI: InChI=1S/C27H45N3O5/c1-10-11-12-15-30(24(33)21(17-31)28-25(34)35-27(7,8)9)22(23(32)29-26(4,5)6)20-16-18(2)13-14-19(20)3/h13-14,16,21-22,31H,10-12,15,17H2,1-9H3,(H,28,34)(H,29,32)
• InChIKey: XFDVMTLBJKMVCF-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036429) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is XFDVMTLBJKMVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-10-11-12-15-30(24(33)21(17-31)28-25(34)35-27(7,8)9)22(23(32)29-26(4,5)6)20-16-18(2)13-14-19(20)3/h13-14,16,21-22,31H,10-12,15,17H2,1-9H3,(H,28,34)(H,29,32).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).