4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid

C31H33N5O5 — CID 121481540

IUPAC4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
SMILESCC(C)(C)n1cc(NC(=O)c2ccc3c(c2)[C@]2(CCO3)C[C@H]2C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)cn1
InChIInChI=1S/C31H33N5O5/c1-30(2,3)36-18-22(17-33-36)34-28(39)21-9-10-26-23(14-21)31(11-12-41-26)15-24(31)29(40)35-25-13-19(16-32)7-8-20(25)5-4-6-27(37)38/h7-10,13-14,17-18,24H,4-6,11-12,15H2,1-3H3,(H,34,39)(H,35,40)(H,37,38)/t24-,31-/m0/s1
InChIKeyBKXLRZCBOIWRDL-DLLPINGYSA-N
MW555.64 g/mol
LogP4.85
Rot. Bonds8

About 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid

4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid (PubChem CID 121481540) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
PubChem CID121481540
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
SMILESCC(C)(C)n1cc(NC(=O)c2ccc3c(c2)[C@]2(CCO3)C[C@H]2C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)cn1
InChIInChI=1S/C31H33N5O5/c1-30(2,3)36-18-22(17-33-36)34-28(39)21-9-10-26-23(14-21)31(11-12-41-26)15-24(31)29(40)35-25-13-19(16-32)7-8-20(25)5-4-6-27(37)38/h7-10,13-14,17-18,24H,4-6,11-12,15H2,1-3H3,(H,34,39)(H,35,40)(H,37,38)/t24-,31-/m0/s1
InChIKeyBKXLRZCBOIWRDL-DLLPINGYSA-N
XLogP4.85
TPSA146.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid?
The IUPAC name of 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid (CID 121481540) is 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid.
What is the SMILES notation for 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid?
The canonical SMILES for 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid is CC(C)(C)n1cc(NC(=O)c2ccc3c(c2)[C@]2(CCO3)C[C@H]2C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)cn1.
What is the InChIKey of 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid?
The InChIKey is BKXLRZCBOIWRDL-DLLPINGYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-30(2,3)36-18-22(17-33-36)34-28(39)21-9-10-26-23(14-21)31(11-12-41-26)15-24(31)29(40)35-25-13-19(16-32)7-8-20(25)5-4-6-27(37)38/h7-10,13-14,17-18,24H,4-6,11-12,15H2,1-3H3,(H,34,39)(H,35,40)(H,37,38)/t24-,31-/m0/s1.
What are the key properties of 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid?
4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid has a molecular weight of 555.64 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid is sourced from PubChem (CID 121481540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).