tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C23H35N3O5 — CID 155528620

IUPACtert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NC(C=O)Cc1ccccc1
InChIInChI=1S/C23H35N3O5/c1-15(2)12-19(26-20(28)16(3)24-22(30)31-23(4,5)6)21(29)25-18(14-27)13-17-10-8-7-9-11-17/h7-11,14-16,18-19H,12-13H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/t16-,18?,19-/m0/s1
InChIKeyHWDRWFZRZKDDTO-NMBLWERJSA-N
MW433.55 g/mol
LogP2.36
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 155528620) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID155528620
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NC(C=O)Cc1ccccc1
InChIInChI=1S/C23H35N3O5/c1-15(2)12-19(26-20(28)16(3)24-22(30)31-23(4,5)6)21(29)25-18(14-27)13-17-10-8-7-9-11-17/h7-11,14-16,18-19H,12-13H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/t16-,18?,19-/m0/s1
InChIKeyHWDRWFZRZKDDTO-NMBLWERJSA-N
XLogP2.36
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 155528620) is tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NC(C=O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HWDRWFZRZKDDTO-NMBLWERJSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-15(2)12-19(26-20(28)16(3)24-22(30)31-23(4,5)6)21(29)25-18(14-27)13-17-10-8-7-9-11-17/h7-11,14-16,18-19H,12-13H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/t16-,18?,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155528620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).