tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate

C21H40N4O5S — CID 11754021

About tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate

tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate (PubChem CID 11754021) has the molecular formula C21H40N4O5S and a molecular weight of 460.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate
• PubChem CID: 11754021
• Molecular Formula: C21H40N4O5S
• Molecular Weight: 460.64 g/mol
• Exact Mass: 460.27
• IUPAC Name: tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate
• SMILES: CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H40N4O5S/c1-12(2)9-14(17(26)22-8)24-18(27)15(10-13(3)4)25-19(28)16(31)11-23-20(29)30-21(5,6)7/h12-16,31H,9-11H2,1-8H3,(H,22,26)(H,23,29)(H,24,27)(H,25,28)/t14-,15-,16?/m0/s1
• InChIKey: UNAONXBNADFUKX-KSCSMHSMSA-N
• XLogP: 1.62
• TPSA: 125.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.64
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate (CID 11754021) is tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate is CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate?

The InChIKey is UNAONXBNADFUKX-KSCSMHSMSA-N. The full InChI is InChI=1S/C21H40N4O5S/c1-12(2)9-14(17(26)22-8)24-18(27)15(10-13(3)4)25-19(28)16(31)11-23-20(29)30-21(5,6)7/h12-16,31H,9-11H2,1-8H3,(H,22,26)(H,23,29)(H,24,27)(H,25,28)/t14-,15-,16?/m0/s1.

What are the key properties of tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate?

tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate has a molecular weight of 460.64 g/mol, XLogP of 1.62, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate is sourced from PubChem (CID 11754021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).