2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid

C28H33N3O5 — CID 22594328

IUPAC2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCC(=O)NCC1=CC(CC(=O)O)c2ccccc2C=C1)c1ccccn1
InChIInChI=1S/C28H33N3O5/c1-28(2,3)36-27(35)31(24-11-6-7-15-29-24)16-8-12-25(32)30-19-20-13-14-21-9-4-5-10-23(21)22(17-20)18-26(33)34/h4-7,9-11,13-15,17,22H,8,12,16,18-19H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyDCYPTQHVRDVWNV-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.93
Rot. Bonds9

About 2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid

2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid (PubChem CID 22594328) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid
PubChem CID22594328
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCC(=O)NCC1=CC(CC(=O)O)c2ccccc2C=C1)c1ccccn1
InChIInChI=1S/C28H33N3O5/c1-28(2,3)36-27(35)31(24-11-6-7-15-29-24)16-8-12-25(32)30-19-20-13-14-21-9-4-5-10-23(21)22(17-20)18-26(33)34/h4-7,9-11,13-15,17,22H,8,12,16,18-19H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyDCYPTQHVRDVWNV-UHFFFAOYSA-N
XLogP4.93
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid?
The IUPAC name of 2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid (CID 22594328) is 2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid is CC(C)(C)OC(=O)N(CCCC(=O)NCC1=CC(CC(=O)O)c2ccccc2C=C1)c1ccccn1.
What is the InChIKey of 2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid?
The InChIKey is DCYPTQHVRDVWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-28(2,3)36-27(35)31(24-11-6-7-15-29-24)16-8-12-25(32)30-19-20-13-14-21-9-4-5-10-23(21)22(17-20)18-26(33)34/h4-7,9-11,13-15,17,22H,8,12,16,18-19H2,1-3H3,(H,30,32)(H,33,34).
What are the key properties of 2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid?
2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid has a molecular weight of 491.59 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid is sourced from PubChem (CID 22594328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).