tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C37H49N3O8S — CID 134822001

About tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 134822001) has the molecular formula C37H49N3O8S and a molecular weight of 695.88 g/mol. Its IUPAC name is tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
• PubChem CID: 134822001
• Molecular Formula: C37H49N3O8S
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.32
• IUPAC Name: tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@H](NC(=O)OC(C)(C)C)CC[C@@H]3O)cc1
• InChI: InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32+,33+,34-/m1/s1
• InChIKey: CBAMANYQGALFBH-ALMGMPQLSA-N
• XLogP: 5.14
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 134822001) is tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@H](NC(=O)OC(C)(C)C)CC[C@@H]3O)cc1.

What is the InChIKey of tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?

The InChIKey is CBAMANYQGALFBH-ALMGMPQLSA-N. The full InChI is InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32+,33+,34-/m1/s1.

What are the key properties of tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?

tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 695.88 g/mol, XLogP of 5.14, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,4S)-4-hydroxy-7-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 134822001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).