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

C30H35N3O6 — CID 18035116

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

tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18035116) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035116
• Molecular Formula: C30H35N3O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC1CC1N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(O)c1
• InChI: InChI=1S/C30H35N3O6/c1-18-14-25(18)33(28(37)24(17-34)32-29(38)39-30(2,3)4)26(21-10-7-11-23(35)16-21)27(36)31-22-13-12-19-8-5-6-9-20(19)15-22/h5-13,15-16,18,24-26,34-35H,14,17H2,1-4H3,(H,31,36)(H,32,38)
• InChIKey: SFVQTTCIXCKLRJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (CID 18035116) is tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is CC1CC1N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(O)c1.

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

The InChIKey is SFVQTTCIXCKLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-18-14-25(18)33(28(37)24(17-34)32-29(38)39-30(2,3)4)26(21-10-7-11-23(35)16-21)27(36)31-22-13-12-19-8-5-6-9-20(19)15-22/h5-13,15-16,18,24-26,34-35H,14,17H2,1-4H3,(H,31,36)(H,32,38).

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

tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 533.63 g/mol, XLogP of 4.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).