[4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

C31H47N3O5S — CID 10144694

About [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

[4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate (PubChem CID 10144694) has the molecular formula C31H47N3O5S and a molecular weight of 573.80 g/mol. Its IUPAC name is [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate.

Molecular Properties

• Compound Name: [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
• PubChem CID: 10144694
• Molecular Formula: C31H47N3O5S
• Molecular Weight: 573.80 g/mol
• Exact Mass: 573.32
• IUPAC Name: [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
• SMILES: CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(NC(=O)CN)cc2C(C)C)c(C(C)C)c1
• InChI: InChI=1S/C31H47N3O5S/c1-17(2)22-11-24(18(3)4)28(25(12-22)19(5)6)15-29(35)34-40(37,38)39-31-26(20(7)8)13-23(33-30(36)16-32)14-27(31)21(9)10/h11-14,17-21H,15-16,32H2,1-10H3,(H,33,36)(H,34,35)
• InChIKey: RWPQGTUCIDPYHI-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 127.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.80
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?

The IUPAC name of [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate (CID 10144694) is [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate.

What is the SMILES notation for [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?

The canonical SMILES for [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate is CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(NC(=O)CN)cc2C(C)C)c(C(C)C)c1.

What is the InChIKey of [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?

The InChIKey is RWPQGTUCIDPYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O5S/c1-17(2)22-11-24(18(3)4)28(25(12-22)19(5)6)15-29(35)34-40(37,38)39-31-26(20(7)8)13-23(33-30(36)16-32)14-27(31)21(9)10/h11-14,17-21H,15-16,32H2,1-10H3,(H,33,36)(H,34,35).

What are the key properties of [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?

[4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate has a molecular weight of 573.80 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate is sourced from PubChem (CID 10144694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).