2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid

C23H26F2N4O7 — CID 145026605

IUPAC2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESNCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C23H26F2N4O7/c24-23(25)36-15-6-5-13(8-16(15)34-11-12-3-4-12)21-28-19(17(9-26)35-21)22(33)29-7-1-2-14(29)20(32)27-10-18(30)31/h5-6,8,12,14,23H,1-4,7,9-11,26H2,(H,27,32)(H,30,31)
InChIKeyUMHFAURSBRITPD-UHFFFAOYSA-N
MW508.48 g/mol
LogP2.00
Rot. Bonds11

About 2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 145026605) has the molecular formula C23H26F2N4O7 and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID145026605
Molecular FormulaC23H26F2N4O7
Molecular Weight508.48 g/mol
Exact Mass508.18
IUPAC Name2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESNCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C23H26F2N4O7/c24-23(25)36-15-6-5-13(8-16(15)34-11-12-3-4-12)21-28-19(17(9-26)35-21)22(33)29-7-1-2-14(29)20(32)27-10-18(30)31/h5-6,8,12,14,23H,1-4,7,9-11,26H2,(H,27,32)(H,30,31)
InChIKeyUMHFAURSBRITPD-UHFFFAOYSA-N
XLogP2.00
TPSA157.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 145026605) is 2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCCC1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is UMHFAURSBRITPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O7/c24-23(25)36-15-6-5-13(8-16(15)34-11-12-3-4-12)21-28-19(17(9-26)35-21)22(33)29-7-1-2-14(29)20(32)27-10-18(30)31/h5-6,8,12,14,23H,1-4,7,9-11,26H2,(H,27,32)(H,30,31).
What are the key properties of 2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 508.48 g/mol, XLogP of 2.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 145026605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).