2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid

C24H31N3O4S — CID 90065146

IUPAC2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid
SMILESC[C@H](c1cc(CCCN)c(-c2ccccc2C(=O)O)s1)N(C(=O)[C@H]1CNCCO1)C1CC1
InChIInChI=1S/C24H31N3O4S/c1-15(27(17-8-9-17)23(28)20-14-26-11-12-31-20)21-13-16(5-4-10-25)22(32-21)18-6-2-3-7-19(18)24(29)30/h2-3,6-7,13,15,17,20,26H,4-5,8-12,14,25H2,1H3,(H,29,30)/t15-,20-/m1/s1
InChIKeyRIHFVXTWFDZPNL-FOIQADDNSA-N
MW457.60 g/mol
LogP3.05
Rot. Bonds9

About 2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid

2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid (PubChem CID 90065146) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid
PubChem CID90065146
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid
SMILESC[C@H](c1cc(CCCN)c(-c2ccccc2C(=O)O)s1)N(C(=O)[C@H]1CNCCO1)C1CC1
InChIInChI=1S/C24H31N3O4S/c1-15(27(17-8-9-17)23(28)20-14-26-11-12-31-20)21-13-16(5-4-10-25)22(32-21)18-6-2-3-7-19(18)24(29)30/h2-3,6-7,13,15,17,20,26H,4-5,8-12,14,25H2,1H3,(H,29,30)/t15-,20-/m1/s1
InChIKeyRIHFVXTWFDZPNL-FOIQADDNSA-N
XLogP3.05
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid?
The IUPAC name of 2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid (CID 90065146) is 2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid is C[C@H](c1cc(CCCN)c(-c2ccccc2C(=O)O)s1)N(C(=O)[C@H]1CNCCO1)C1CC1.
What is the InChIKey of 2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid?
The InChIKey is RIHFVXTWFDZPNL-FOIQADDNSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-15(27(17-8-9-17)23(28)20-14-26-11-12-31-20)21-13-16(5-4-10-25)22(32-21)18-6-2-3-7-19(18)24(29)30/h2-3,6-7,13,15,17,20,26H,4-5,8-12,14,25H2,1H3,(H,29,30)/t15-,20-/m1/s1.
What are the key properties of 2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid?
2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid has a molecular weight of 457.60 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 90065146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).