(1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C30H32N4O4S — CID 139527023

IUPAC(1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1ccc(CN(C(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)N(C(=O)N(c2ccccc2)c2ccccc2)C3)C2CC2)s1
InChIInChI=1S/C30H32N4O4S/c1-20-12-16-25(39-20)19-31(21-13-14-21)29(37)34-24-15-17-26(34)27(28(35)36)32(18-24)30(38)33(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-12,16,21,24,26-27H,13-15,17-19H2,1H3,(H,35,36)/t24-,26+,27-/m0/s1
InChIKeyCYEDBTTWWPTJEW-OIKPOIBNSA-N
MW544.68 g/mol
LogP5.70
Rot. Bonds6

About (1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139527023) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is (1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139527023
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name(1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1ccc(CN(C(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)N(C(=O)N(c2ccccc2)c2ccccc2)C3)C2CC2)s1
InChIInChI=1S/C30H32N4O4S/c1-20-12-16-25(39-20)19-31(21-13-14-21)29(37)34-24-15-17-26(34)27(28(35)36)32(18-24)30(38)33(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-12,16,21,24,26-27H,13-15,17-19H2,1H3,(H,35,36)/t24-,26+,27-/m0/s1
InChIKeyCYEDBTTWWPTJEW-OIKPOIBNSA-N
XLogP5.70
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-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-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139527023) is (1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is Cc1ccc(CN(C(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)N(C(=O)N(c2ccccc2)c2ccccc2)C3)C2CC2)s1.
What is the InChIKey of (1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is CYEDBTTWWPTJEW-OIKPOIBNSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-20-12-16-25(39-20)19-31(21-13-14-21)29(37)34-24-15-17-26(34)27(28(35)36)32(18-24)30(38)33(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-12,16,21,24,26-27H,13-15,17-19H2,1H3,(H,35,36)/t24-,26+,27-/m0/s1.
What are the key properties of (1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 544.68 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-[cyclopropyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139527023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).