2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid

C27H36N2O5 — CID 129455372

IUPAC2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CCc3ccccc3)CC(=O)O)CC[C@@H]2O)c1
InChIInChI=1S/C27H36N2O5/c1-19(2)34-23-10-6-9-22(17-23)28-24-13-11-21(12-14-25(24)30)27(33)29(18-26(31)32)16-15-20-7-4-3-5-8-20/h3-10,17,19,21,24-25,28,30H,11-16,18H2,1-2H3,(H,31,32)/t21-,24+,25+/m1/s1
InChIKeyICDZJIOFFMDSMO-ZODMCCGTSA-N
MW468.59 g/mol
LogP3.96
Rot. Bonds10

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

2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid (PubChem CID 129455372) 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-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid
PubChem CID129455372
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CCc3ccccc3)CC(=O)O)CC[C@@H]2O)c1
InChIInChI=1S/C27H36N2O5/c1-19(2)34-23-10-6-9-22(17-23)28-24-13-11-21(12-14-25(24)30)27(33)29(18-26(31)32)16-15-20-7-4-3-5-8-20/h3-10,17,19,21,24-25,28,30H,11-16,18H2,1-2H3,(H,31,32)/t21-,24+,25+/m1/s1
InChIKeyICDZJIOFFMDSMO-ZODMCCGTSA-N
XLogP3.96
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid (CID 129455372) is 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid is CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CCc3ccccc3)CC(=O)O)CC[C@@H]2O)c1.
What is the InChIKey of 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid?
The InChIKey is ICDZJIOFFMDSMO-ZODMCCGTSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-19(2)34-23-10-6-9-22(17-23)28-24-13-11-21(12-14-25(24)30)27(33)29(18-26(31)32)16-15-20-7-4-3-5-8-20/h3-10,17,19,21,24-25,28,30H,11-16,18H2,1-2H3,(H,31,32)/t21-,24+,25+/m1/s1.
What are the key properties of 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid?
2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid has a molecular weight of 468.59 g/mol, XLogP of 3.96, 10 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-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 129455372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).