2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid

C27H35N3O4 — CID 68701330

IUPAC2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid
SMILESC[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N(C)CC(=O)O)c2)[C@H](C)CN1CC1CC1
InChIInChI=1S/C27H35N3O4/c1-18-15-30(19(2)14-29(18)16-20-10-11-20)26(22-7-5-9-24(31)13-22)21-6-4-8-23(12-21)27(34)28(3)17-25(32)33/h4-9,12-13,18-20,26,31H,10-11,14-17H2,1-3H3,(H,32,33)/t18-,19-,26?/m1/s1
InChIKeySKVXHIWYUDFXHW-KWRYHXHMSA-N
MW465.59 g/mol
LogP3.44
Rot. Bonds8

About 2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid

2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid (PubChem CID 68701330) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid
PubChem CID68701330
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid
SMILESC[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N(C)CC(=O)O)c2)[C@H](C)CN1CC1CC1
InChIInChI=1S/C27H35N3O4/c1-18-15-30(19(2)14-29(18)16-20-10-11-20)26(22-7-5-9-24(31)13-22)21-6-4-8-23(12-21)27(34)28(3)17-25(32)33/h4-9,12-13,18-20,26,31H,10-11,14-17H2,1-3H3,(H,32,33)/t18-,19-,26?/m1/s1
InChIKeySKVXHIWYUDFXHW-KWRYHXHMSA-N
XLogP3.44
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid (CID 68701330) is 2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid is C[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N(C)CC(=O)O)c2)[C@H](C)CN1CC1CC1.
What is the InChIKey of 2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid?
The InChIKey is SKVXHIWYUDFXHW-KWRYHXHMSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-18-15-30(19(2)14-29(18)16-20-10-11-20)26(22-7-5-9-24(31)13-22)21-6-4-8-23(12-21)27(34)28(3)17-25(32)33/h4-9,12-13,18-20,26,31H,10-11,14-17H2,1-3H3,(H,32,33)/t18-,19-,26?/m1/s1.
What are the key properties of 2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid?
2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid has a molecular weight of 465.59 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 68701330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).