(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

C33H36Cl2FN3O5S2 — CID 161451054

IUPAC(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
SMILESC[C@H](NC(=O)c1cccc(CC2=NCC(F)CC2)c1)C(=O)CC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O.S.S
InChIInChI=1S/C33H32Cl2FN3O5.2H2S/c1-19(38-31(41)22-9-5-6-20(14-22)15-25-11-10-24(36)18-37-25)29(40)13-12-28(33(43)44)39-32(42)30-26(34)16-23(17-27(30)35)21-7-3-2-4-8-21;;/h2-9,14,16-17,19,24,28H,10-13,15,18H2,1H3,(H,38,41)(H,39,42)(H,43,44);2*1H2/t19-,24?,28-;;/m0../s1
InChIKeyWANMWHUEJZFBOS-FEXRMBJZSA-N
MW708.71 g/mol
LogP6.35
Rot. Bonds12

About (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

(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 (PubChem CID 161451054) has the molecular formula C33H36Cl2FN3O5S2 and a molecular weight of 708.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161451054
Molecular FormulaC33H36Cl2FN3O5S2
Molecular Weight708.71 g/mol
Exact Mass707.15
IUPAC Name(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
SMILESC[C@H](NC(=O)c1cccc(CC2=NCC(F)CC2)c1)C(=O)CC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O.S.S
InChIInChI=1S/C33H32Cl2FN3O5.2H2S/c1-19(38-31(41)22-9-5-6-20(14-22)15-25-11-10-24(36)18-37-25)29(40)13-12-28(33(43)44)39-32(42)30-26(34)16-23(17-27(30)35)21-7-3-2-4-8-21;;/h2-9,14,16-17,19,24,28H,10-13,15,18H2,1H3,(H,38,41)(H,39,42)(H,43,44);2*1H2/t19-,24?,28-;;/m0../s1
InChIKeyWANMWHUEJZFBOS-FEXRMBJZSA-N
XLogP6.35
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 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-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate
CID 158497937
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
ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate
CID 158525492
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 82546355
(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid
CID 120614154
(2R)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 107829854
(2S)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 61144055
2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid
CID 82179024

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)c1cccc(CC2=NCC(F)CC2)c1)C(=O)CC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O.S.S.
What is the InChIKey of (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?
The InChIKey is WANMWHUEJZFBOS-FEXRMBJZSA-N. The full InChI is InChI=1S/C33H32Cl2FN3O5.2H2S/c1-19(38-31(41)22-9-5-6-20(14-22)15-25-11-10-24(36)18-37-25)29(40)13-12-28(33(43)44)39-32(42)30-26(34)16-23(17-27(30)35)21-7-3-2-4-8-21;;/h2-9,14,16-17,19,24,28H,10-13,15,18H2,1H3,(H,38,41)(H,39,42)(H,43,44);2*1H2/t19-,24?,28-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 708.71 g/mol, XLogP of 6.35, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161451054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).