tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate

C28H45N3O5 — CID 140601736

About tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate (PubChem CID 140601736) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate
• PubChem CID: 140601736
• Molecular Formula: C28H45N3O5
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.34
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](C=O)C(C)C
• InChI: InChI=1S/C28H45N3O5/c1-18(2)21(17-32)30(10)25(34)22(19(3)4)29-24(33)23(31(11)26(35)36-27(5,6)7)28(8,9)20-15-13-12-14-16-20/h12-19,21-23H,1-11H3,(H,29,33)/t21-,22+,23-/m1/s1
• InChIKey: MGUGZIBYICXZHZ-XPWALMASSA-N
• XLogP: 4.02
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate (CID 140601736) is tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](C=O)C(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate?

The InChIKey is MGUGZIBYICXZHZ-XPWALMASSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-18(2)21(17-32)30(10)25(34)22(19(3)4)29-24(33)23(31(11)26(35)36-27(5,6)7)28(8,9)20-15-13-12-14-16-20/h12-19,21-23H,1-11H3,(H,29,33)/t21-,22+,23-/m1/s1.

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

tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate has a molecular weight of 503.68 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 140601736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).