tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C30H37N3O6 — CID 18035401

About tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035401) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035401
• Molecular Formula: C30H37N3O6
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CO)C(=O)N(C(C(=O)Nc1ccc2ccccc2c1)c1cccc(O)c1)C(C)(C)C
• InChI: InChI=1S/C30H37N3O6/c1-29(2,3)33(27(37)24(18-34)32-28(38)39-30(4,5)6)25(21-12-9-13-23(35)17-21)26(36)31-22-15-14-19-10-7-8-11-20(19)16-22/h7-17,24-25,34-35H,18H2,1-6H3,(H,31,36)(H,32,38)
• InChIKey: LSHLMGBJBPGEIH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035401) is tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)C(=O)N(C(C(=O)Nc1ccc2ccccc2c1)c1cccc(O)c1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is LSHLMGBJBPGEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-29(2,3)33(27(37)24(18-34)32-28(38)39-30(4,5)6)25(21-12-9-13-23(35)17-21)26(36)31-22-15-14-19-10-7-8-11-20(19)16-22/h7-17,24-25,34-35H,18H2,1-6H3,(H,31,36)(H,32,38).

What are the key properties of tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 535.64 g/mol, XLogP of 4.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).