butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate

C28H38N4O7S — CID 87628940

IUPACbutanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate
SMILESC#CCN(CCN(C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]ccc3c2c1.CCCC(=O)O
InChIInChI=1S/C24H30N4O5S.C4H8O2/c1-7-12-27(13-14-28(16(2)3)23(30)33-24(4,5)6)34(31,32)17-8-9-20-19(15-17)18-10-11-25-21(18)22(29)26-20;1-2-3-4(5)6/h1,8-11,15-16,25H,12-14H2,2-6H3,(H,26,29);2-3H2,1H3,(H,5,6)
InChIKeyZLZZKNXGACLJOO-UHFFFAOYSA-N
MW574.70 g/mol
LogP4.15
Rot. Bonds9

About butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate

butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 87628940) has the molecular formula C28H38N4O7S and a molecular weight of 574.70 g/mol. Its IUPAC name is butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebutanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate
PubChem CID87628940
Molecular FormulaC28H38N4O7S
Molecular Weight574.70 g/mol
Exact Mass574.25
IUPAC Namebutanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate
SMILESC#CCN(CCN(C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]ccc3c2c1.CCCC(=O)O
InChIInChI=1S/C24H30N4O5S.C4H8O2/c1-7-12-27(13-14-28(16(2)3)23(30)33-24(4,5)6)34(31,32)17-8-9-20-19(15-17)18-10-11-25-21(18)22(29)26-20;1-2-3-4(5)6/h1,8-11,15-16,25H,12-14H2,2-6H3,(H,26,29);2-3H2,1H3,(H,5,6)
InChIKeyZLZZKNXGACLJOO-UHFFFAOYSA-N
XLogP4.15
TPSA152.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.70
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate (CID 87628940) is butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate is C#CCN(CCN(C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]ccc3c2c1.CCCC(=O)O.
What is the InChIKey of butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is ZLZZKNXGACLJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S.C4H8O2/c1-7-12-27(13-14-28(16(2)3)23(30)33-24(4,5)6)34(31,32)17-8-9-20-19(15-17)18-10-11-25-21(18)22(29)26-20;1-2-3-4(5)6/h1,8-11,15-16,25H,12-14H2,2-6H3,(H,26,29);2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate?
butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 574.70 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;tert-butyl N-[2-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl-prop-2-ynylamino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 87628940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).