(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C44H43N3O7S — CID 161333742

IUPAC(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cscn2)C1
InChIInChI=1S/C44H43N3O7S/c48-37-24-34(23-36-27-55-28-45-36)42(50)47-40(22-31-11-16-33(17-12-31)32-9-5-2-6-10-32)43(51)46-39(20-15-29-7-3-1-4-8-29)41(49)25-35(44(52)53)21-30-13-18-38(19-14-30)54-26-37/h1-14,16-19,27-28,34-35,39-40H,15,20-26H2,(H,46,51)(H,47,50)(H,52,53)/t34-,35-,39+,40-/m1/s1
InChIKeyVLTHALVEMNBRAG-VQFFPOLISA-N
MW757.91 g/mol
LogP6.07
Rot. Bonds9

About (6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 161333742) has the molecular formula C44H43N3O7S and a molecular weight of 757.91 g/mol. Its IUPAC name is (6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

Compound Name(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID161333742
Molecular FormulaC44H43N3O7S
Molecular Weight757.91 g/mol
Exact Mass757.28
IUPAC Name(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cscn2)C1
InChIInChI=1S/C44H43N3O7S/c48-37-24-34(23-36-27-55-28-45-36)42(50)47-40(22-31-11-16-33(17-12-31)32-9-5-2-6-10-32)43(51)46-39(20-15-29-7-3-1-4-8-29)41(49)25-35(44(52)53)21-30-13-18-38(19-14-30)54-26-37/h1-14,16-19,27-28,34-35,39-40H,15,20-26H2,(H,46,51)(H,47,50)(H,52,53)/t34-,35-,39+,40-/m1/s1
InChIKeyVLTHALVEMNBRAG-VQFFPOLISA-N
XLogP6.07
TPSA151.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.91
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid with MolForge

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Related Compounds

ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate
CID 90666312
cHexCH2-DL-Tza-DL-Tyr(Bn)-NHtBu
CID 10144773
cHex-DL-N(Me)Tza-DL-Tyr(Bn)-NHtBu
CID 10196703
Mob-DL-N(Me)Tza-DL-Tyr(Bn)-NHtBu
CID 10211122
(2S, 4S, 5S)-5-{N-[2(R)-(4-Methoxybenzyl)-3-(morpholinocarbonyl)propionyl]-3-(4-thiazolyl)-L-alanyl}amino-6-cyclohexyl-4-hydroxy-2-isopropyl-N-methylhexanamid
CID 15045732
(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide
CID 15045733
(2R, 4S, 5S)-N-Butyl-6-cyclohexyl-4-hydroxy-5-{N-[2(R)-(4-methoxybenzyl)-3-(morpholinocarbonyl)propionyl]-3-(4-thiazolyl)-L-alanyl}amino-2-methylhexanamide
CID 15045735
(2R, 4S, 5S)-N-Butyl-6-cyclohexyl-4-hydroxy-5-{N-[2(R)-(4-methoxybenzyl)-3-(N-benzyl-N-methylaminocarbonyl)-propionyl]-3-(4-thiazolyl)-L-alanyl}amino-2-methylhexanamide
CID 15045738
(2R, 4S, 5S)-N-Butyl-6-cyclohexyl-4-hydroxy-5-{N-[2(R)-(4-methoxybenzyl)-3-(piperidinocarbonyl)propionyl]-3-(4-thiazolyl)-L-alanyl}amino-2-methylhexanamide
CID 15045740
N'-benzyl-N-[(2S)-1-[[6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide
CID 18658167
4-[[2-Methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid
CID 21099758
N-tert-butyl-2-[[2-(cyclohex-2-en-1-ylmethylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 53734767

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The IUPAC name of (6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 161333742) is (6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.
What is the SMILES notation for (6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The canonical SMILES for (6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cscn2)C1.
What is the InChIKey of (6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is VLTHALVEMNBRAG-VQFFPOLISA-N. The full InChI is InChI=1S/C44H43N3O7S/c48-37-24-34(23-36-27-55-28-45-36)42(50)47-40(22-31-11-16-33(17-12-31)32-9-5-2-6-10-32)43(51)46-39(20-15-29-7-3-1-4-8-29)41(49)25-35(44(52)53)21-30-13-18-38(19-14-30)54-26-37/h1-14,16-19,27-28,34-35,39-40H,15,20-26H2,(H,46,51)(H,47,50)(H,52,53)/t34-,35-,39+,40-/m1/s1.
What are the key properties of (6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 757.91 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 161333742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).