(3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

C33H37FN6O3 — CID 66784364

IUPAC(3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5oc(N)nc5c4)cc3)C2)nc2c(F)cccc21
InChIInChI=1S/C33H37FN6O3/c1-42-16-4-15-40-28-7-2-6-26(34)31(28)38-32(40)24-5-3-14-39(20-24)30(41)19-25(35)17-21-8-10-22(11-9-21)23-12-13-29-27(18-23)37-33(36)43-29/h2,6-13,18,24-25H,3-5,14-17,19-20,35H2,1H3,(H2,36,37)/t24-,25-/m1/s1
InChIKeySORGMLMGJLCXDQ-JWQCQUIFSA-N
MW584.70 g/mol
LogP5.27
Rot. Bonds10

About (3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

(3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 66784364) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is (3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
PubChem CID66784364
Molecular FormulaC33H37FN6O3
Molecular Weight584.70 g/mol
Exact Mass584.29
IUPAC Name(3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5oc(N)nc5c4)cc3)C2)nc2c(F)cccc21
InChIInChI=1S/C33H37FN6O3/c1-42-16-4-15-40-28-7-2-6-26(34)31(28)38-32(40)24-5-3-14-39(20-24)30(41)19-25(35)17-21-8-10-22(11-9-21)23-12-13-29-27(18-23)37-33(36)43-29/h2,6-13,18,24-25H,3-5,14-17,19-20,35H2,1H3,(H2,36,37)/t24-,25-/m1/s1
InChIKeySORGMLMGJLCXDQ-JWQCQUIFSA-N
XLogP5.27
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (CID 66784364) is (3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5oc(N)nc5c4)cc3)C2)nc2c(F)cccc21.
What is the InChIKey of (3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is SORGMLMGJLCXDQ-JWQCQUIFSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-42-16-4-15-40-28-7-2-6-26(34)31(28)38-32(40)24-5-3-14-39(20-24)30(41)19-25(35)17-21-8-10-22(11-9-21)23-12-13-29-27(18-23)37-33(36)43-29/h2,6-13,18,24-25H,3-5,14-17,19-20,35H2,1H3,(H2,36,37)/t24-,25-/m1/s1.
What are the key properties of (3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
(3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 584.70 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 66784364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).