tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H44N4O5 — CID 90663755

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 90663755) has the molecular formula C30H44N4O5 and a molecular weight of 540.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 90663755
• Molecular Formula: C30H44N4O5
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.33
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CNc1ccccc1
• InChI: InChI=1S/C30H44N4O5/c1-20(2)17-24(26(35)19-31-23-15-11-8-12-16-23)33-27(36)21(3)32-28(37)25(18-22-13-9-7-10-14-22)34-29(38)39-30(4,5)6/h7-16,20-21,24-26,31,35H,17-19H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)/t21-,24+,25-,26+/m0/s1
• InChIKey: FYSSRDLQTUPLEG-XDWXJERXSA-N
• XLogP: 3.63
• TPSA: 128.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 90663755) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CNc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is FYSSRDLQTUPLEG-XDWXJERXSA-N. The full InChI is InChI=1S/C30H44N4O5/c1-20(2)17-24(26(35)19-31-23-15-11-8-12-16-23)33-27(36)21(3)32-28(37)25(18-22-13-9-7-10-14-22)34-29(38)39-30(4,5)6/h7-16,20-21,24-26,31,35H,17-19H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)/t21-,24+,25-,26+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 540.71 g/mol, XLogP of 3.63, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-anilino-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 90663755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).