(1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C59H64N6O8S2 — CID 139526753

IUPAC(1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCCN(Cc1ccc(C)s1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1cccc(C(c3csc(C)c3)N(C)C(=O)N3[C@H]4CC[C@@H]3[C@@H](C(=O)O)N(C(O)C(c3ccccc3)c3ccccc3)C4)c1)C2
InChIInChI=1S/C59H64N6O8S2/c1-5-61(34-46-27-24-36(2)75-46)59(73)65-45-26-29-48(65)53(57(70)71)63(33-45)55(67)50(40-20-13-8-14-21-40)41-22-15-23-42(31-41)51(43-30-37(3)74-35-43)60(4)58(72)64-44-25-28-47(64)52(56(68)69)62(32-44)54(66)49(38-16-9-6-10-17-38)39-18-11-7-12-19-39/h6-24,27,30-31,35,44-45,47-54,66H,5,25-26,28-29,32-34H2,1-4H3,(H,68,69)(H,70,71)/t44-,45-,47+,48+,50?,51?,52-,53-,54?/m0/s1
InChIKeyWQKAUACHYACACV-MUVNZMJFSA-N
MW1049.33 g/mol
LogP9.22
Rot. Bonds15

About (1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526753) has the molecular formula C59H64N6O8S2 and a molecular weight of 1049.33 g/mol. Its IUPAC name is (1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526753
Molecular FormulaC59H64N6O8S2
Molecular Weight1049.33 g/mol
Exact Mass1048.42
IUPAC Name(1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCCN(Cc1ccc(C)s1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1cccc(C(c3csc(C)c3)N(C)C(=O)N3[C@H]4CC[C@@H]3[C@@H](C(=O)O)N(C(O)C(c3ccccc3)c3ccccc3)C4)c1)C2
InChIInChI=1S/C59H64N6O8S2/c1-5-61(34-46-27-24-36(2)75-46)59(73)65-45-26-29-48(65)53(57(70)71)63(33-45)55(67)50(40-20-13-8-14-21-40)41-22-15-23-42(31-41)51(43-30-37(3)74-35-43)60(4)58(72)64-44-25-28-47(64)52(56(68)69)62(32-44)54(66)49(38-16-9-6-10-17-38)39-18-11-7-12-19-39/h6-24,27,30-31,35,44-45,47-54,66H,5,25-26,28-29,32-34H2,1-4H3,(H,68,69)(H,70,71)/t44-,45-,47+,48+,50?,51?,52-,53-,54?/m0/s1
InChIKeyWQKAUACHYACACV-MUVNZMJFSA-N
XLogP9.22
TPSA165.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.33
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526753) is (1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is CCN(Cc1ccc(C)s1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1cccc(C(c3csc(C)c3)N(C)C(=O)N3[C@H]4CC[C@@H]3[C@@H](C(=O)O)N(C(O)C(c3ccccc3)c3ccccc3)C4)c1)C2.
What is the InChIKey of (1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is WQKAUACHYACACV-MUVNZMJFSA-N. The full InChI is InChI=1S/C59H64N6O8S2/c1-5-61(34-46-27-24-36(2)75-46)59(73)65-45-26-29-48(65)53(57(70)71)63(33-45)55(67)50(40-20-13-8-14-21-40)41-22-15-23-42(31-41)51(43-30-37(3)74-35-43)60(4)58(72)64-44-25-28-47(64)52(56(68)69)62(32-44)54(66)49(38-16-9-6-10-17-38)39-18-11-7-12-19-39/h6-24,27,30-31,35,44-45,47-54,66H,5,25-26,28-29,32-34H2,1-4H3,(H,68,69)(H,70,71)/t44-,45-,47+,48+,50?,51?,52-,53-,54?/m0/s1.
What are the key properties of (1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 1049.33 g/mol, XLogP of 9.22, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).