tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C27H45N3O5 — CID 18023142

About tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18023142) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18023142
• Molecular Formula: C27H45N3O5
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.34
• IUPAC Name: tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)C
• InChI: InChI=1S/C27H45N3O5/c1-9-11-12-16-28-24(32)23(20-14-13-15-21(31)17-20)30(18(3)4)25(33)22(19(5)10-2)29-26(34)35-27(6,7)8/h13-15,17-19,22-23,31H,9-12,16H2,1-8H3,(H,28,32)(H,29,34)
• InChIKey: STDCXNPZEALCQC-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	4.92
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-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18023142) is tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

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

What are the key properties of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18023142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).