benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate

C38H35Cl2N3O6 — CID 158497937

IUPACbenzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate
SMILESO=C(CC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1)CNC(=O)c1cccc(CC2=NCCCO2)c1
InChIInChI=1S/C38H35Cl2N3O6/c39-31-21-29(27-12-5-2-6-13-27)22-32(40)35(31)37(46)43-33(38(47)49-24-25-9-3-1-4-10-25)16-15-30(44)23-42-36(45)28-14-7-11-26(19-28)20-34-41-17-8-18-48-34/h1-7,9-14,19,21-22,33H,8,15-18,20,23-24H2,(H,42,45)(H,43,46)/t33-/m0/s1
InChIKeyDKIBAHZXFZCGOJ-XIFFEERXSA-N
MW700.62 g/mol
LogP6.64
Rot. Bonds14

About benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate

benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate (PubChem CID 158497937) has the molecular formula C38H35Cl2N3O6 and a molecular weight of 700.62 g/mol. Its IUPAC name is benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate
PubChem CID158497937
Molecular FormulaC38H35Cl2N3O6
Molecular Weight700.62 g/mol
Exact Mass699.19
IUPAC Namebenzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate
SMILESO=C(CC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1)CNC(=O)c1cccc(CC2=NCCCO2)c1
InChIInChI=1S/C38H35Cl2N3O6/c39-31-21-29(27-12-5-2-6-13-27)22-32(40)35(31)37(46)43-33(38(47)49-24-25-9-3-1-4-10-25)16-15-30(44)23-42-36(45)28-14-7-11-26(19-28)20-34-41-17-8-18-48-34/h1-7,9-14,19,21-22,33H,8,15-18,20,23-24H2,(H,42,45)(H,43,46)/t33-/m0/s1
InChIKeyDKIBAHZXFZCGOJ-XIFFEERXSA-N
XLogP6.64
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.62
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate with MolForge

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Related Compounds

methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate
CID 157121603
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate
CID 159821664
benzyl (2S)-2-amino-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;benzyl (2S)-2-[[2,6-dichloro-4-(3H-isoindol-5-yl)benzoyl]amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;2,6-dichloro-4-(3H-isoindol-5-yl)benzoic acid
CID 159768748
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate
CID 159130708
benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen
CID 158777482
ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 158525493
ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate
CID 158525492
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate
CID 156753692
(2S,6S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3-fluoro-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxoheptanoic acid;sulfane
CID 161451054
(2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane
CID 158979395
cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
CID 158941441
benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate
CID 167581482

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate?
The IUPAC name of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate (CID 158497937) is benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate.
What is the SMILES notation for benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate?
The canonical SMILES for benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate is O=C(CC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1)CNC(=O)c1cccc(CC2=NCCCO2)c1.
What is the InChIKey of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate?
The InChIKey is DKIBAHZXFZCGOJ-XIFFEERXSA-N. The full InChI is InChI=1S/C38H35Cl2N3O6/c39-31-21-29(27-12-5-2-6-13-27)22-32(40)35(31)37(46)43-33(38(47)49-24-25-9-3-1-4-10-25)16-15-30(44)23-42-36(45)28-14-7-11-26(19-28)20-34-41-17-8-18-48-34/h1-7,9-14,19,21-22,33H,8,15-18,20,23-24H2,(H,42,45)(H,43,46)/t33-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate?
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate has a molecular weight of 700.62 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 158497937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).