2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid

C27H36N2O5 — CID 129457547

IUPAC2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1cccc(CN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3cccc(C(C)C)c3)[C@@H](O)CC2)c1
InChIInChI=1S/C27H36N2O5/c1-18(2)21-7-5-8-22(15-21)28-24-12-10-20(11-13-25(24)30)27(33)29(17-26(31)32)16-19-6-4-9-23(14-19)34-3/h4-9,14-15,18,20,24-25,28,30H,10-13,16-17H2,1-3H3,(H,31,32)/t20-,24+,25+/m1/s1
InChIKeyPXKNSVRZPOXFLZ-YNJKOYDBSA-N
MW468.59 g/mol
LogP4.26
Rot. Bonds9

About 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid

2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid (PubChem CID 129457547) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
PubChem CID129457547
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1cccc(CN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3cccc(C(C)C)c3)[C@@H](O)CC2)c1
InChIInChI=1S/C27H36N2O5/c1-18(2)21-7-5-8-22(15-21)28-24-12-10-20(11-13-25(24)30)27(33)29(17-26(31)32)16-19-6-4-9-23(14-19)34-3/h4-9,14-15,18,20,24-25,28,30H,10-13,16-17H2,1-3H3,(H,31,32)/t20-,24+,25+/m1/s1
InChIKeyPXKNSVRZPOXFLZ-YNJKOYDBSA-N
XLogP4.26
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic 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 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid (CID 129457547) is 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid is COc1cccc(CN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3cccc(C(C)C)c3)[C@@H](O)CC2)c1.
What is the InChIKey of 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?
The InChIKey is PXKNSVRZPOXFLZ-YNJKOYDBSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-18(2)21-7-5-8-22(15-21)28-24-12-10-20(11-13-25(24)30)27(33)29(17-26(31)32)16-19-6-4-9-23(14-19)34-3/h4-9,14-15,18,20,24-25,28,30H,10-13,16-17H2,1-3H3,(H,31,32)/t20-,24+,25+/m1/s1.
What are the key properties of 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?
2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid has a molecular weight of 468.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 129457547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).