tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C30H47N3O5 — CID 18037720

About tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037720) has the molecular formula C30H47N3O5 and a molecular weight of 529.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037720
• Molecular Formula: C30H47N3O5
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.35
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NCCCC)N(CCCCCCCC)C(=O)C(CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H47N3O5/c1-7-10-12-13-14-17-21-33(28(36)25(22-34)32-29(37)38-30(4,5)6)26(27(35)31-20-11-8-2)24-19-16-15-18-23(24)9-3/h3,15-16,18-19,25-26,34H,7-8,10-14,17,20-22H2,1-2,4-6H3,(H,31,35)(H,32,37)
• InChIKey: NNNGACNIFIZBRT-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037720) is tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCC)N(CCCCCCCC)C(=O)C(CO)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is NNNGACNIFIZBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O5/c1-7-10-12-13-14-17-21-33(28(36)25(22-34)32-29(37)38-30(4,5)6)26(27(35)31-20-11-8-2)24-19-16-15-18-23(24)9-3/h3,15-16,18-19,25-26,34H,7-8,10-14,17,20-22H2,1-2,4-6H3,(H,31,35)(H,32,37).

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

tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 529.72 g/mol, XLogP of 4.70, 16 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-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).