benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C31H50N4O7S — CID 11534625

IUPACbenzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C31H50N4O7S/c1-9-22(6)27(35-31(39)42-19-24-13-11-10-12-14-24)30(38)34-26(18-21(4)5)29(37)32-23(7)28(36)33-25(17-20(2)3)15-16-43(8,40)41/h10-16,20-23,25-27H,9,17-19H2,1-8H3,(H,32,37)(H,33,36)(H,34,38)(H,35,39)/b16-15+/t22-,23-,25+,26-,27-/m0/s1
InChIKeyPXJWGKDQRNBYKI-HUHPYHTRSA-N
MW622.83 g/mol
LogP3.45
Rot. Bonds17

About benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 11534625) has the molecular formula C31H50N4O7S and a molecular weight of 622.83 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID11534625
Molecular FormulaC31H50N4O7S
Molecular Weight622.83 g/mol
Exact Mass622.34
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C31H50N4O7S/c1-9-22(6)27(35-31(39)42-19-24-13-11-10-12-14-24)30(38)34-26(18-21(4)5)29(37)32-23(7)28(36)33-25(17-20(2)3)15-16-43(8,40)41/h10-16,20-23,25-27H,9,17-19H2,1-8H3,(H,32,37)(H,33,36)(H,34,38)(H,35,39)/b16-15+/t22-,23-,25+,26-,27-/m0/s1
InChIKeyPXJWGKDQRNBYKI-HUHPYHTRSA-N
XLogP3.45
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.83
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 11534625) is benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(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 benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is PXJWGKDQRNBYKI-HUHPYHTRSA-N. The full InChI is InChI=1S/C31H50N4O7S/c1-9-22(6)27(35-31(39)42-19-24-13-11-10-12-14-24)30(38)34-26(18-21(4)5)29(37)32-23(7)28(36)33-25(17-20(2)3)15-16-43(8,40)41/h10-16,20-23,25-27H,9,17-19H2,1-8H3,(H,32,37)(H,33,36)(H,34,38)(H,35,39)/b16-15+/t22-,23-,25+,26-,27-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 622.83 g/mol, XLogP of 3.45, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11534625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).