2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid

C32H37N3O7 — CID 70090644

IUPAC2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1.NC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H26N2O6.C10H11NO/c1-22(2,3)30-20(27)23-13-15-9-11-17(12-10-15)18(19(25)26)24-21(28)29-14-16-7-5-4-6-8-16;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26);4-6H,1-3H2,(H2,11,12)
InChIKeyIHZTVVYWDYFUTH-UHFFFAOYSA-N
MW575.66 g/mol
LogP5.04
Rot. Bonds8

About 2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid

2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 70090644) has the molecular formula C32H37N3O7 and a molecular weight of 575.66 g/mol. Its IUPAC name is 2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID70090644
Molecular FormulaC32H37N3O7
Molecular Weight575.66 g/mol
Exact Mass575.26
IUPAC Name2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1.NC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H26N2O6.C10H11NO/c1-22(2,3)30-20(27)23-13-15-9-11-17(12-10-15)18(19(25)26)24-21(28)29-14-16-7-5-4-6-8-16;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26);4-6H,1-3H2,(H2,11,12)
InChIKeyIHZTVVYWDYFUTH-UHFFFAOYSA-N
XLogP5.04
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid (CID 70090644) is 2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid is CC(C)(C)OC(=O)NCc1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1.NC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is IHZTVVYWDYFUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6.C10H11NO/c1-22(2,3)30-20(27)23-13-15-9-11-17(12-10-15)18(19(25)26)24-21(28)29-14-16-7-5-4-6-8-16;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26);4-6H,1-3H2,(H2,11,12).
What are the key properties of 2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid?
2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 575.66 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-indene-5-carboxamide;2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 70090644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).