benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C40H51N5O6 — CID 6478188

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCN(CC)c1ccc(C(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H51N5O6/c1-5-45(6-2)33-21-17-31(18-22-33)36(46)23-19-32(20-24-37(41)47)42-38(48)35(26-29-13-9-7-10-14-29)43-39(49)34(25-28(3)4)44-40(50)51-27-30-15-11-8-12-16-30/h7-19,21-23,28,32,34-35H,5-6,20,24-27H2,1-4H3,(H2,41,47)(H,42,48)(H,43,49)(H,44,50)/b23-19+/t32-,34+,35+/m1/s1
InChIKeyXGQHWFJOIPWTPS-NQIMDJOHSA-N
MW697.88 g/mol
LogP5.09
Rot. Bonds20

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 6478188) has the molecular formula C40H51N5O6 and a molecular weight of 697.88 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-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,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID6478188
Molecular FormulaC40H51N5O6
Molecular Weight697.88 g/mol
Exact Mass697.38
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCN(CC)c1ccc(C(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H51N5O6/c1-5-45(6-2)33-21-17-31(18-22-33)36(46)23-19-32(20-24-37(41)47)42-38(48)35(26-29-13-9-7-10-14-29)43-39(49)34(25-28(3)4)44-40(50)51-27-30-15-11-8-12-16-30/h7-19,21-23,28,32,34-35H,5-6,20,24-27H2,1-4H3,(H2,41,47)(H,42,48)(H,43,49)(H,44,50)/b23-19+/t32-,34+,35+/m1/s1
InChIKeyXGQHWFJOIPWTPS-NQIMDJOHSA-N
XLogP5.09
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.88
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-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,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 6478188) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-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,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-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,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCN(CC)c1ccc(C(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XGQHWFJOIPWTPS-NQIMDJOHSA-N. The full InChI is InChI=1S/C40H51N5O6/c1-5-45(6-2)33-21-17-31(18-22-33)36(46)23-19-32(20-24-37(41)47)42-38(48)35(26-29-13-9-7-10-14-29)43-39(49)34(25-28(3)4)44-40(50)51-27-30-15-11-8-12-16-30/h7-19,21-23,28,32,34-35H,5-6,20,24-27H2,1-4H3,(H2,41,47)(H,42,48)(H,43,49)(H,44,50)/b23-19+/t32-,34+,35+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 697.88 g/mol, XLogP of 5.09, 20 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,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 6478188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).