methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate

C23H29N5O6 — CID 10027737

IUPACmethyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccnc(-c2cc(C(=O)NCCNC(=O)OC(C)(C)C)ccn2)c1
InChIInChI=1S/C23H29N5O6/c1-23(2,3)34-22(32)28-12-11-27-21(31)16-6-9-25-18(14-16)17-13-15(5-8-24-17)20(30)26-10-7-19(29)33-4/h5-6,8-9,13-14H,7,10-12H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)
InChIKeyPXJXBPAFYDKYPD-UHFFFAOYSA-N
MW471.51 g/mol
LogP1.69
Rot. Bonds9

About methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate

methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate (PubChem CID 10027737) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate
PubChem CID10027737
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Namemethyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccnc(-c2cc(C(=O)NCCNC(=O)OC(C)(C)C)ccn2)c1
InChIInChI=1S/C23H29N5O6/c1-23(2,3)34-22(32)28-12-11-27-21(31)16-6-9-25-18(14-16)17-13-15(5-8-24-17)20(30)26-10-7-19(29)33-4/h5-6,8-9,13-14H,7,10-12H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)
InChIKeyPXJXBPAFYDKYPD-UHFFFAOYSA-N
XLogP1.69
TPSA148.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
N-propyl-2-[4-(propylcarbamoyl)-2-pyridinyl]pyridine-4-carboxamide
CID 57050532
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
CID 103752037
N-(2-methylsulfanylethyl)-2-[4-(2-methylsulfanylethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxamide
CID 58451869
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate
CID 58352957
3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate
CID 139614946
N-[2-(butylamino)ethyl]-2-[4-[2-(butylamino)ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxamide
CID 23251114
tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
CID 144646246
methyl 3-[(3-carbamoylbenzoyl)amino]propanoate
CID 47159745

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate (CID 10027737) is methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccnc(-c2cc(C(=O)NCCNC(=O)OC(C)(C)C)ccn2)c1.
What is the InChIKey of methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate?
The InChIKey is PXJXBPAFYDKYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O6/c1-23(2,3)34-22(32)28-12-11-27-21(31)16-6-9-25-18(14-16)17-13-15(5-8-24-17)20(30)26-10-7-19(29)33-4/h5-6,8-9,13-14H,7,10-12H2,1-4H3,(H,26,30)(H,27,31)(H,28,32).
What are the key properties of methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate?
methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate has a molecular weight of 471.51 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 10027737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).