benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C35H42N4O7S — CID 6478194

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCC(N)=O
InChIInChI=1S/C35H42N4O7S/c1-25(2)22-30(39-35(43)46-24-27-14-8-4-9-15-27)34(42)38-31(23-26-12-6-3-7-13-26)33(41)37-28(18-19-32(36)40)20-21-47(44,45)29-16-10-5-11-17-29/h3-17,20-21,25,28,30-31H,18-19,22-24H2,1-2H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/b21-20+/t28-,30-,31-/m0/s1
InChIKeyQYICDBYGNFVTJB-PSUNEHQGSA-N
MW662.81 g/mol
LogP3.79
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 6478194) has the molecular formula C35H42N4O7S and a molecular weight of 662.81 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID6478194
Molecular FormulaC35H42N4O7S
Molecular Weight662.81 g/mol
Exact Mass662.28
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCC(N)=O
InChIInChI=1S/C35H42N4O7S/c1-25(2)22-30(39-35(43)46-24-27-14-8-4-9-15-27)34(42)38-31(23-26-12-6-3-7-13-26)33(41)37-28(18-19-32(36)40)20-21-47(44,45)29-16-10-5-11-17-29/h3-17,20-21,25,28,30-31H,18-19,22-24H2,1-2H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/b21-20+/t28-,30-,31-/m0/s1
InChIKeyQYICDBYGNFVTJB-PSUNEHQGSA-N
XLogP3.79
TPSA173.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.81
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

CID 11534625
CID 11534625
CID 10346121
CID 10346121
CID 10457653
CID 10457653
CID 11534772
CID 11534772
CID 11621748
CID 11621748
CID 11714476
CID 11714476
CID 11071803
CID 11071803
CID 137647008
CID 137647008
CID 168282671
CID 168282671
CID 168289684
CID 168289684
CID 5497183
CID 5497183
CID 11585523
CID 11585523

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 6478194) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCC(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QYICDBYGNFVTJB-PSUNEHQGSA-N. The full InChI is InChI=1S/C35H42N4O7S/c1-25(2)22-30(39-35(43)46-24-27-14-8-4-9-15-27)34(42)38-31(23-26-12-6-3-7-13-26)33(41)37-28(18-19-32(36)40)20-21-47(44,45)29-16-10-5-11-17-29/h3-17,20-21,25,28,30-31H,18-19,22-24H2,1-2H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/b21-20+/t28-,30-,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 662.81 g/mol, XLogP of 3.79, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 6478194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).