tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate

C30H34N4O5 — CID 123379948

IUPACtert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate
SMILESCc1ccoc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(CNCCCC(=O)OC(C)(C)C)c[nH]3)c2)c1
InChIInChI=1S/C30H34N4O5/c1-20-11-14-37-28(20)29(36)34-22-7-5-8-23(16-22)38-24-10-13-32-26(17-24)25-15-21(19-33-25)18-31-12-6-9-27(35)39-30(2,3)4/h5,7-8,10-11,13-17,19,31,33H,6,9,12,18H2,1-4H3,(H,34,36)
InChIKeyOQMOZWAOKHNMID-UHFFFAOYSA-N
MW530.63 g/mol
LogP6.23
Rot. Bonds11

About tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate

tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate (PubChem CID 123379948) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate
PubChem CID123379948
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Nametert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate
SMILESCc1ccoc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(CNCCCC(=O)OC(C)(C)C)c[nH]3)c2)c1
InChIInChI=1S/C30H34N4O5/c1-20-11-14-37-28(20)29(36)34-22-7-5-8-23(16-22)38-24-10-13-32-26(17-24)25-15-21(19-33-25)18-31-12-6-9-27(35)39-30(2,3)4/h5,7-8,10-11,13-17,19,31,33H,6,9,12,18H2,1-4H3,(H,34,36)
InChIKeyOQMOZWAOKHNMID-UHFFFAOYSA-N
XLogP6.23
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate with MolForge

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Related Compounds

methyl 2-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate
CID 51001380
5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide
CID 91808717
[methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate
CID 87246473
N-[3-[[2-[4-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-methylfuran-2-carboxamide
CID 75599352
2-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]acetic acid
CID 61058593
ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
CID 67042534
1-(3-methylfuran-2-yl)-2-[4-[[2-(1H-pyrrol-2-yl)-4-pyridinyl]oxy]phenyl]ethanone
CID 58167836
tert-butyl N-[3-[(3-pyridin-4-yloxyphenyl)carbamoyl]phenyl]carbamate
CID 157042654
N-hydroxy-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 58167821
4-methyl-N-[3-[[2-(1H-pyrrol-2-yl)-4-pyridinyl]oxy]phenyl]-2,3-dihydrofuran-5-carboxamide
CID 118069716
3-methyl-N-(3-methylphenyl)furan-2-carboxamide
CID 38770464
5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 174657001

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate?
The IUPAC name of tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate (CID 123379948) is tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate.
What is the SMILES notation for tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate?
The canonical SMILES for tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate is Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(CNCCCC(=O)OC(C)(C)C)c[nH]3)c2)c1.
What is the InChIKey of tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate?
The InChIKey is OQMOZWAOKHNMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-20-11-14-37-28(20)29(36)34-22-7-5-8-23(16-22)38-24-10-13-32-26(17-24)25-15-21(19-33-25)18-31-12-6-9-27(35)39-30(2,3)4/h5,7-8,10-11,13-17,19,31,33H,6,9,12,18H2,1-4H3,(H,34,36).
What are the key properties of tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate?
tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate has a molecular weight of 530.63 g/mol, XLogP of 6.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate is sourced from PubChem (CID 123379948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).