[4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

C35H55N3O5S — CID 70131154

About [4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

[4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate (PubChem CID 70131154) has the molecular formula C35H55N3O5S and a molecular weight of 629.91 g/mol. Its IUPAC name is [4-[[(2S)-2-amino-3-methylpentanoyl]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-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
• PubChem CID: 70131154
• Molecular Formula: C35H55N3O5S
• Molecular Weight: 629.91 g/mol
• Exact Mass: 629.39
• IUPAC Name: [4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
• SMILES: CCC(C)[C@H](N)C(=O)Nc1cc(C(C)C)c(OS(=O)(=O)NC(=O)Cc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
• InChI: InChI=1S/C35H55N3O5S/c1-13-24(12)33(36)35(40)37-26-16-29(22(8)9)34(30(17-26)23(10)11)43-44(41,42)38-32(39)18-31-27(20(4)5)14-25(19(2)3)15-28(31)21(6)7/h14-17,19-24,33H,13,18,36H2,1-12H3,(H,37,40)(H,38,39)/t24?,33-/m0/s1
• InChIKey: SEJDYJRJZKAMFR-RULBIBMZSA-N
• XLogP: 7.60
• TPSA: 127.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.91
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-amino-3-methylpentanoyl]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-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate (CID 70131154) is [4-[[(2S)-2-amino-3-methylpentanoyl]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-[[(2S)-2-amino-3-methylpentanoyl]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-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate is CCC(C)[C@H](N)C(=O)Nc1cc(C(C)C)c(OS(=O)(=O)NC(=O)Cc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.

What is the InChIKey of [4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?

The InChIKey is SEJDYJRJZKAMFR-RULBIBMZSA-N. The full InChI is InChI=1S/C35H55N3O5S/c1-13-24(12)33(36)35(40)37-26-16-29(22(8)9)34(30(17-26)23(10)11)43-44(41,42)38-32(39)18-31-27(20(4)5)14-25(19(2)3)15-28(31)21(6)7/h14-17,19-24,33H,13,18,36H2,1-12H3,(H,37,40)(H,38,39)/t24?,33-/m0/s1.

What are the key properties of [4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?

[4-[[(2S)-2-amino-3-methylpentanoyl]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 629.91 g/mol, XLogP of 7.60, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-amino-3-methylpentanoyl]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 70131154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).