tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate

C35H56N4O9S — CID 11513217

IUPACtert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C35H56N4O9S/c1-10-24(4)30(39-34(44)47-22-26-15-12-11-13-16-26)33(43)38-28(17-14-18-29(40)48-35(6,7)8)32(42)36-25(5)31(41)37-27(21-23(2)3)19-20-49(9,45)46/h11-13,15-16,19-20,23-25,27-28,30H,10,14,17-18,21-22H2,1-9H3,(H,36,42)(H,37,41)(H,38,43)(H,39,44)/b20-19+/t24-,25-,27+,28-,30-/m0/s1
InChIKeyJWIOGOVPAFUFAB-OKNAZKIESA-N
MW708.92 g/mol
LogP3.92
Rot. Bonds19

About tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate

tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate (PubChem CID 11513217) has the molecular formula C35H56N4O9S and a molecular weight of 708.92 g/mol. Its IUPAC name is tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate
PubChem CID11513217
Molecular FormulaC35H56N4O9S
Molecular Weight708.92 g/mol
Exact Mass708.38
IUPAC Nametert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C35H56N4O9S/c1-10-24(4)30(39-34(44)47-22-26-15-12-11-13-16-26)33(43)38-28(17-14-18-29(40)48-35(6,7)8)32(42)36-25(5)31(41)37-27(21-23(2)3)19-20-49(9,45)46/h11-13,15-16,19-20,23-25,27-28,30H,10,14,17-18,21-22H2,1-9H3,(H,36,42)(H,37,41)(H,38,43)(H,39,44)/b20-19+/t24-,25-,27+,28-,30-/m0/s1
InChIKeyJWIOGOVPAFUFAB-OKNAZKIESA-N
XLogP3.92
TPSA186.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.92
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate?
The IUPAC name of tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate (CID 11513217) is tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate.
What is the SMILES notation for tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate?
The canonical SMILES for tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C.
What is the InChIKey of tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate?
The InChIKey is JWIOGOVPAFUFAB-OKNAZKIESA-N. The full InChI is InChI=1S/C35H56N4O9S/c1-10-24(4)30(39-34(44)47-22-26-15-12-11-13-16-26)33(43)38-28(17-14-18-29(40)48-35(6,7)8)32(42)36-25(5)31(41)37-27(21-23(2)3)19-20-49(9,45)46/h11-13,15-16,19-20,23-25,27-28,30H,10,14,17-18,21-22H2,1-9H3,(H,36,42)(H,37,41)(H,38,43)(H,39,44)/b20-19+/t24-,25-,27+,28-,30-/m0/s1.
What are the key properties of tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate?
tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate has a molecular weight of 708.92 g/mol, XLogP of 3.92, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-6-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-oxohexanoate is sourced from PubChem (CID 11513217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).