(4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione

C37H43N7O4S — CID 171699573

IUPAC(4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
SMILESCC(C)[C@H]1NC(=O)c2cncc(c2)CCCNC(=O)CN(C(=O)c2csc([C@@H](N)Cc3ccccc3)n2)CC(Cc2ccccc2)NC1=O
InChIInChI=1S/C37H43N7O4S/c1-24(2)33-35(47)41-29(17-25-10-5-3-6-11-25)21-44(22-32(45)40-15-9-14-27-16-28(20-39-19-27)34(46)43-33)37(48)31-23-49-36(42-31)30(38)18-26-12-7-4-8-13-26/h3-8,10-13,16,19-20,23-24,29-30,33H,9,14-15,17-18,21-22,38H2,1-2H3,(H,40,45)(H,41,47)(H,43,46)/t29?,30-,33+/m0/s1
InChIKeyMTZNANUVDDVKJW-ZGYJYYMHSA-N
MW681.86 g/mol
LogP3.47
Rot. Bonds7

About (4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione

(4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione (PubChem CID 171699573) has the molecular formula C37H43N7O4S and a molecular weight of 681.86 g/mol. Its IUPAC name is (4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione.

Molecular Properties

Compound Name(4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
PubChem CID171699573
Molecular FormulaC37H43N7O4S
Molecular Weight681.86 g/mol
Exact Mass681.31
IUPAC Name(4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
SMILESCC(C)[C@H]1NC(=O)c2cncc(c2)CCCNC(=O)CN(C(=O)c2csc([C@@H](N)Cc3ccccc3)n2)CC(Cc2ccccc2)NC1=O
InChIInChI=1S/C37H43N7O4S/c1-24(2)33-35(47)41-29(17-25-10-5-3-6-11-25)21-44(22-32(45)40-15-9-14-27-16-28(20-39-19-27)34(46)43-33)37(48)31-23-49-36(42-31)30(38)18-26-12-7-4-8-13-26/h3-8,10-13,16,19-20,23-24,29-30,33H,9,14-15,17-18,21-22,38H2,1-2H3,(H,40,45)(H,41,47)(H,43,46)/t29?,30-,33+/m0/s1
InChIKeyMTZNANUVDDVKJW-ZGYJYYMHSA-N
XLogP3.47
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.86
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione with MolForge

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Related Compounds

(4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 169418211
(4R,7R)-7-benzyl-4-propan-2-yl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 169418542
(4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 169412197
(4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 169411281
[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 3813109
(13S)-8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154818072
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(pyrazine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135101698
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135116865
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135089714
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135091715
(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-phenyl-1,3-thiazole-4-carbonyl)-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 162633456
acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 163340956

Frequently Asked Questions

What is the IUPAC name of (4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
The IUPAC name of (4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione (CID 171699573) is (4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione.
What is the SMILES notation for (4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
The canonical SMILES for (4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione is CC(C)[C@H]1NC(=O)c2cncc(c2)CCCNC(=O)CN(C(=O)c2csc([C@@H](N)Cc3ccccc3)n2)CC(Cc2ccccc2)NC1=O.
What is the InChIKey of (4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
The InChIKey is MTZNANUVDDVKJW-ZGYJYYMHSA-N. The full InChI is InChI=1S/C37H43N7O4S/c1-24(2)33-35(47)41-29(17-25-10-5-3-6-11-25)21-44(22-32(45)40-15-9-14-27-16-28(20-39-19-27)34(46)43-33)37(48)31-23-49-36(42-31)30(38)18-26-12-7-4-8-13-26/h3-8,10-13,16,19-20,23-24,29-30,33H,9,14-15,17-18,21-22,38H2,1-2H3,(H,40,45)(H,41,47)(H,43,46)/t29?,30-,33+/m0/s1.
What are the key properties of (4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
(4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione has a molecular weight of 681.86 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione is sourced from PubChem (CID 171699573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).