(1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C60H62N8O8S2 — CID 139527104

IUPAC(1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1cc(CN(C(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)N(C(=O)N(c2ccccc2)c2ccccc2)C3)C2CC2c2cccc(N(C(=O)N3C[C@@H]4CC[C@H]([C@H]3C(=O)O)N4C(=O)N(Cc3ccsc3)C3(C)CC3)c3ccccc3)c2)cs1
InChIInChI=1S/C60H62N8O8S2/c1-38-29-40(37-78-38)32-61(56(73)67-46-21-23-49(67)52(54(69)70)62(34-46)57(74)65(42-14-6-3-7-15-42)43-16-8-4-9-17-43)51-31-48(51)41-13-12-20-45(30-41)66(44-18-10-5-11-19-44)58(75)63-35-47-22-24-50(53(63)55(71)72)68(47)59(76)64(60(2)26-27-60)33-39-25-28-77-36-39/h3-20,25,28-30,36-37,46-53H,21-24,26-27,31-35H2,1-2H3,(H,69,70)(H,71,72)/t46-,47-,48?,49+,50+,51?,52-,53-/m0/s1
InChIKeyWHCLIFUQSUMADV-DMYXPFLBSA-N
MW1087.34 g/mol
LogP11.19
Rot. Bonds13

About (1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139527104) has the molecular formula C60H62N8O8S2 and a molecular weight of 1087.34 g/mol. Its IUPAC name is (1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139527104
Molecular FormulaC60H62N8O8S2
Molecular Weight1087.34 g/mol
Exact Mass1086.41
IUPAC Name(1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1cc(CN(C(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)N(C(=O)N(c2ccccc2)c2ccccc2)C3)C2CC2c2cccc(N(C(=O)N3C[C@@H]4CC[C@H]([C@H]3C(=O)O)N4C(=O)N(Cc3ccsc3)C3(C)CC3)c3ccccc3)c2)cs1
InChIInChI=1S/C60H62N8O8S2/c1-38-29-40(37-78-38)32-61(56(73)67-46-21-23-49(67)52(54(69)70)62(34-46)57(74)65(42-14-6-3-7-15-42)43-16-8-4-9-17-43)51-31-48(51)41-13-12-20-45(30-41)66(44-18-10-5-11-19-44)58(75)63-35-47-22-24-50(53(63)55(71)72)68(47)59(76)64(60(2)26-27-60)33-39-25-28-77-36-39/h3-20,25,28-30,36-37,46-53H,21-24,26-27,31-35H2,1-2H3,(H,69,70)(H,71,72)/t46-,47-,48?,49+,50+,51?,52-,53-/m0/s1
InChIKeyWHCLIFUQSUMADV-DMYXPFLBSA-N
XLogP11.19
TPSA168.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.34
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-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-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139527104) is (1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-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-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is Cc1cc(CN(C(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)N(C(=O)N(c2ccccc2)c2ccccc2)C3)C2CC2c2cccc(N(C(=O)N3C[C@@H]4CC[C@H]([C@H]3C(=O)O)N4C(=O)N(Cc3ccsc3)C3(C)CC3)c3ccccc3)c2)cs1.
What is the InChIKey of (1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is WHCLIFUQSUMADV-DMYXPFLBSA-N. The full InChI is InChI=1S/C60H62N8O8S2/c1-38-29-40(37-78-38)32-61(56(73)67-46-21-23-49(67)52(54(69)70)62(34-46)57(74)65(42-14-6-3-7-15-42)43-16-8-4-9-17-43)51-31-48(51)41-13-12-20-45(30-41)66(44-18-10-5-11-19-44)58(75)63-35-47-22-24-50(53(63)55(71)72)68(47)59(76)64(60(2)26-27-60)33-39-25-28-77-36-39/h3-20,25,28-30,36-37,46-53H,21-24,26-27,31-35H2,1-2H3,(H,69,70)(H,71,72)/t46-,47-,48?,49+,50+,51?,52-,53-/m0/s1.
What are the key properties of (1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 1087.34 g/mol, XLogP of 11.19, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-[[2-[3-(N-[(1R,2S,5S)-2-carboxy-8-[(1-methylcyclopropyl)-(thiophen-3-ylmethyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]anilino)phenyl]cyclopropyl]-[(5-methylthiophen-3-yl)methyl]carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139527104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).