tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate

C32H50N4O9S — CID 11707332

IUPACtert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
SMILESCC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(C)(C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H50N4O9S/c1-21(2)19-24(17-18-46(9,42)43)34-27(38)22(3)33-28(39)25(35-30(41)44-20-23-13-11-10-12-14-23)15-16-26(37)36-32(7,8)29(40)45-31(4,5)6/h10-14,17-18,21-22,24-25H,15-16,19-20H2,1-9H3,(H,33,39)(H,34,38)(H,35,41)(H,36,37)/b18-17+/t22-,24+,25-/m0/s1
InChIKeyCKSVUVMSARWZLO-IRPOOZCJSA-N
MW666.84 g/mol
LogP2.89
Rot. Bonds16

About tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate

tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate (PubChem CID 11707332) has the molecular formula C32H50N4O9S and a molecular weight of 666.84 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
PubChem CID11707332
Molecular FormulaC32H50N4O9S
Molecular Weight666.84 g/mol
Exact Mass666.33
IUPAC Nametert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
SMILESCC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(C)(C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H50N4O9S/c1-21(2)19-24(17-18-46(9,42)43)34-27(38)22(3)33-28(39)25(35-30(41)44-20-23-13-11-10-12-14-23)15-16-26(37)36-32(7,8)29(40)45-31(4,5)6/h10-14,17-18,21-22,24-25H,15-16,19-20H2,1-9H3,(H,33,39)(H,34,38)(H,35,41)(H,36,37)/b18-17+/t22-,24+,25-/m0/s1
InChIKeyCKSVUVMSARWZLO-IRPOOZCJSA-N
XLogP2.89
TPSA186.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.84
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
CID 134694219
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate
CID 91384110
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 175771321
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
tert-butyl (4S)-5-[[(2S)-3-methyl-1-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-prop-1-en-2-yloxybutanoyl]amino]pentanoate
CID 88965788
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 134825774
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate (CID 11707332) is tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate is CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(C)(C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate?
The InChIKey is CKSVUVMSARWZLO-IRPOOZCJSA-N. The full InChI is InChI=1S/C32H50N4O9S/c1-21(2)19-24(17-18-46(9,42)43)34-27(38)22(3)33-28(39)25(35-30(41)44-20-23-13-11-10-12-14-23)15-16-26(37)36-32(7,8)29(40)45-31(4,5)6/h10-14,17-18,21-22,24-25H,15-16,19-20H2,1-9H3,(H,33,39)(H,34,38)(H,35,41)(H,36,37)/b18-17+/t22-,24+,25-/m0/s1.
What are the key properties of tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate?
tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate has a molecular weight of 666.84 g/mol, XLogP of 2.89, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate is sourced from PubChem (CID 11707332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).