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

C25H33N3O5 — CID 101126397

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCON(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O5/c1-25(2,3)33-24(31)27-20(16-18-12-8-6-9-13-18)22(29)26-21(23(30)28(4)32-5)17-19-14-10-7-11-15-19/h6-15,20-21H,16-17H2,1-5H3,(H,26,29)(H,27,31)/t20-,21-/m0/s1
InChIKeyLLBVOTGFJZQMLH-SFTDATJTSA-N
MW455.56 g/mol
LogP2.87
Rot. Bonds9

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

tert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 101126397) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID101126397
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCON(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O5/c1-25(2,3)33-24(31)27-20(16-18-12-8-6-9-13-18)22(29)26-21(23(30)28(4)32-5)17-19-14-10-7-11-15-19/h6-15,20-21H,16-17H2,1-5H3,(H,26,29)(H,27,31)/t20-,21-/m0/s1
InChIKeyLLBVOTGFJZQMLH-SFTDATJTSA-N
XLogP2.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-((benzyl)(methylaminocarbonyl)methylaminocarbonyl)N-hydroxy-5-methylhexanamide
CID 194777
Snj-1945
CID 6857712
3,6-Dibenzyl-2,5-dioxopiperazine
CID 16829
tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6998013
Phenylalanylphenylalanylamide
CID 85169
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
cyclo[Asu(NHOH)(NHOH)-Phe-Phe-D-Pro]
CID 6917986
Mmp inhibitor III
CID 4219
PD 157672
CID 5311350
N-{(2r)-2-[2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}-L-Leucyl-L-Phenylalaninamide
CID 5496920
(D)-Phe-(D)-Phe-NH2
CID 7037588
(L)-Phe-(D)-Phe-NH2
CID 7088460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 101126397) is tert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CON(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is LLBVOTGFJZQMLH-SFTDATJTSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-25(2,3)33-24(31)27-20(16-18-12-8-6-9-13-18)22(29)26-21(23(30)28(4)32-5)17-19-14-10-7-11-15-19/h6-15,20-21H,16-17H2,1-5H3,(H,26,29)(H,27,31)/t20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 101126397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).