tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C32H48N4O6S — CID 10722506

IUPACtert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNS(C)(=O)=O
InChIInChI=1S/C32H48N4O6S/c1-31(2,3)42-30(39)35-27(23-25-17-11-9-12-18-25)28(37)36-32(4,24-26-19-13-10-14-20-26)29(38)33-21-15-7-6-8-16-22-34-43(5,40)41/h9-14,17-20,27,34H,6-8,15-16,21-24H2,1-5H3,(H,33,38)(H,35,39)(H,36,37)/t27-,32+/m0/s1
InChIKeyLPUSYVHMGOIRQA-QVWWMRLHSA-N
MW616.83 g/mol
LogP3.86
Rot. Bonds17

About tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10722506) has the molecular formula C32H48N4O6S and a molecular weight of 616.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10722506
Molecular FormulaC32H48N4O6S
Molecular Weight616.83 g/mol
Exact Mass616.33
IUPAC Nametert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNS(C)(=O)=O
InChIInChI=1S/C32H48N4O6S/c1-31(2,3)42-30(39)35-27(23-25-17-11-9-12-18-25)28(37)36-32(4,24-26-19-13-10-14-20-26)29(38)33-21-15-7-6-8-16-22-34-43(5,40)41/h9-14,17-20,27,34H,6-8,15-16,21-24H2,1-5H3,(H,33,38)(H,35,39)(H,36,37)/t27-,32+/m0/s1
InChIKeyLPUSYVHMGOIRQA-QVWWMRLHSA-N
XLogP3.86
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.83
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 9547915
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CID 5311350
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CID 23646520
CID 23646520
CID 9830969
CID 9830969
CID 11494632
CID 11494632
CID 11646581
CID 11646581
CID 11693148
CID 11693148
CID 11551502
CID 11551502
CID 11569279
CID 11569279
CID 10789732
CID 10789732
CID 44290558
CID 44290558
CID 44291016
CID 44291016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10722506) is tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-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-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNS(C)(=O)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is LPUSYVHMGOIRQA-QVWWMRLHSA-N. The full InChI is InChI=1S/C32H48N4O6S/c1-31(2,3)42-30(39)35-27(23-25-17-11-9-12-18-25)28(37)36-32(4,24-26-19-13-10-14-20-26)29(38)33-21-15-7-6-8-16-22-34-43(5,40)41/h9-14,17-20,27,34H,6-8,15-16,21-24H2,1-5H3,(H,33,38)(H,35,39)(H,36,37)/t27-,32+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 616.83 g/mol, XLogP of 3.86, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2R)-1-[7-(methanesulfonamido)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10722506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).