tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

C30H43N3O8S2 — CID 152961511

About tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (PubChem CID 152961511) has the molecular formula C30H43N3O8S2 and a molecular weight of 637.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 152961511
• Molecular Formula: C30H43N3O8S2
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.25
• IUPAC Name: tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
• SMILES: CSCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H43N3O8S2/c1-20(2)16-33(43(37,38)22-12-13-26-27(15-22)40-19-39-26)17-25(34)23(14-21-10-8-7-9-11-21)31-28(35)24(18-42-6)32-29(36)41-30(3,4)5/h7-13,15,20,23-25,34H,14,16-19H2,1-6H3,(H,31,35)(H,32,36)/t23?,24?,25-/m1/s1
• InChIKey: UQQWRESBVINXSU-DDJHWDJXSA-N
• XLogP: 3.41
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (CID 152961511) is tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is CSCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?

The InChIKey is UQQWRESBVINXSU-DDJHWDJXSA-N. The full InChI is InChI=1S/C30H43N3O8S2/c1-20(2)16-33(43(37,38)22-12-13-26-27(15-22)40-19-39-26)17-25(34)23(14-21-10-8-7-9-11-21)31-28(35)24(18-42-6)32-29(36)41-30(3,4)5/h7-13,15,20,23-25,34H,14,16-19H2,1-6H3,(H,31,35)(H,32,36)/t23?,24?,25-/m1/s1.

What are the key properties of tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate has a molecular weight of 637.82 g/mol, XLogP of 3.41, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 152961511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).