1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid

C47H47N5O8S — CID 70884756

IUPAC1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)NC2(C(=O)O)CC2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)N1
InChIInChI=1S/C47H47N5O8S/c53-41-29-60-35-20-15-32(16-21-35)27-39(45(57)52-47(23-24-47)46(58)59)51-42(54)37(22-17-30-8-3-1-4-9-30)49-43(55)38(50-44(56)40(48-41)28-36-12-7-25-61-36)26-31-13-18-34(19-14-31)33-10-5-2-6-11-33/h1-16,18-21,25,37-40H,17,22-24,26-29H2,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,52,57)(H,58,59)/t37-,38+,39-,40-/m0/s1
InChIKeyNENGZYCWQVDCMQ-BMIMKLFRSA-N
MW841.99 g/mol
LogP4.14
Rot. Bonds11

About 1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 70884756) has the molecular formula C47H47N5O8S and a molecular weight of 841.99 g/mol. Its IUPAC name is 1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID70884756
Molecular FormulaC47H47N5O8S
Molecular Weight841.99 g/mol
Exact Mass841.31
IUPAC Name1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)NC2(C(=O)O)CC2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)N1
InChIInChI=1S/C47H47N5O8S/c53-41-29-60-35-20-15-32(16-21-35)27-39(45(57)52-47(23-24-47)46(58)59)51-42(54)37(22-17-30-8-3-1-4-9-30)49-43(55)38(50-44(56)40(48-41)28-36-12-7-25-61-36)26-31-13-18-34(19-14-31)33-10-5-2-6-11-33/h1-16,18-21,25,37-40H,17,22-24,26-29H2,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,52,57)(H,58,59)/t37-,38+,39-,40-/m0/s1
InChIKeyNENGZYCWQVDCMQ-BMIMKLFRSA-N
XLogP4.14
TPSA192.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.99
LogP ≤ 54.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze 1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 70884756) is 1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)NC2(C(=O)O)CC2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)N1.
What is the InChIKey of 1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is NENGZYCWQVDCMQ-BMIMKLFRSA-N. The full InChI is InChI=1S/C47H47N5O8S/c53-41-29-60-35-20-15-32(16-21-35)27-39(45(57)52-47(23-24-47)46(58)59)51-42(54)37(22-17-30-8-3-1-4-9-30)49-43(55)38(50-44(56)40(48-41)28-36-12-7-25-61-36)26-31-13-18-34(19-14-31)33-10-5-2-6-11-33/h1-16,18-21,25,37-40H,17,22-24,26-29H2,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,52,57)(H,58,59)/t37-,38+,39-,40-/m0/s1.
What are the key properties of 1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 841.99 g/mol, XLogP of 4.14, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70884756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).