[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid

C30H40BrN5O4 — CID 66785412

IUPAC[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)N(C(=O)O)C(C)(C)C)C2)nc2ccncc21
InChIInChI=1S/C30H40BrN5O4/c1-30(2,3)36(29(38)39)24(17-21-8-10-23(31)11-9-21)18-27(37)34-14-5-7-22(20-34)28-33-25-12-13-32-19-26(25)35(28)15-6-16-40-4/h8-13,19,22,24H,5-7,14-18,20H2,1-4H3,(H,38,39)/t22-,24-/m1/s1
InChIKeyOUCRRTYUBJLFQS-ISKFKSNPSA-N
MW614.59 g/mol
LogP5.72
Rot. Bonds10

About [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid

[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid (PubChem CID 66785412) has the molecular formula C30H40BrN5O4 and a molecular weight of 614.59 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid
PubChem CID66785412
Molecular FormulaC30H40BrN5O4
Molecular Weight614.59 g/mol
Exact Mass613.23
IUPAC Name[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)N(C(=O)O)C(C)(C)C)C2)nc2ccncc21
InChIInChI=1S/C30H40BrN5O4/c1-30(2,3)36(29(38)39)24(17-21-8-10-23(31)11-9-21)18-27(37)34-14-5-7-22(20-34)28-33-25-12-13-32-19-26(25)35(28)15-6-16-40-4/h8-13,19,22,24H,5-7,14-18,20H2,1-4H3,(H,38,39)/t22-,24-/m1/s1
InChIKeyOUCRRTYUBJLFQS-ISKFKSNPSA-N
XLogP5.72
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid (CID 66785412) is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)N(C(=O)O)C(C)(C)C)C2)nc2ccncc21.
What is the InChIKey of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid?
The InChIKey is OUCRRTYUBJLFQS-ISKFKSNPSA-N. The full InChI is InChI=1S/C30H40BrN5O4/c1-30(2,3)36(29(38)39)24(17-21-8-10-23(31)11-9-21)18-27(37)34-14-5-7-22(20-34)28-33-25-12-13-32-19-26(25)35(28)15-6-16-40-4/h8-13,19,22,24H,5-7,14-18,20H2,1-4H3,(H,38,39)/t22-,24-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid?
[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid has a molecular weight of 614.59 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 66785412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).