2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

C73H82N12O8 — CID 159105095

IUPAC2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCC(=O)Cc1cnc(Cc2ccc(NC(=O)CC(C)C)cc2)nc1N1CCCC1.O=C(O)Cc1cnc(Cc2ccc(NC(=O)CC3CC3)cc2)nc1N1CCCC1.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1
InChIInChI=1S/C28H26N4O3.C23H30N4O2.C22H26N4O3/c33-26(34)17-23-18-29-25(31-27(23)32-13-3-4-14-32)15-19-7-11-24(12-8-19)30-28(35)22-10-9-20-5-1-2-6-21(20)16-22;1-16(2)12-22(29)25-20-8-6-18(7-9-20)14-21-24-15-19(13-17(3)28)23(26-21)27-10-4-5-11-27;27-20(12-16-3-4-16)24-18-7-5-15(6-8-18)11-19-23-14-17(13-21(28)29)22(25-19)26-9-1-2-10-26/h1-2,5-12,16,18H,3-4,13-15,17H2,(H,30,35)(H,33,34);6-9,15-16H,4-5,10-14H2,1-3H3,(H,25,29);5-8,14,16H,1-4,9-13H2,(H,24,27)(H,28,29)
InChIKeyKDTYJORIPIWRAC-UHFFFAOYSA-N
MW1255.53 g/mol
LogP11.52
Rot. Bonds23

About 2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (PubChem CID 159105095) has the molecular formula C73H82N12O8 and a molecular weight of 1255.53 g/mol. Its IUPAC name is 2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
PubChem CID159105095
Molecular FormulaC73H82N12O8
Molecular Weight1255.53 g/mol
Exact Mass1254.64
IUPAC Name2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCC(=O)Cc1cnc(Cc2ccc(NC(=O)CC(C)C)cc2)nc1N1CCCC1.O=C(O)Cc1cnc(Cc2ccc(NC(=O)CC3CC3)cc2)nc1N1CCCC1.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1
InChIInChI=1S/C28H26N4O3.C23H30N4O2.C22H26N4O3/c33-26(34)17-23-18-29-25(31-27(23)32-13-3-4-14-32)15-19-7-11-24(12-8-19)30-28(35)22-10-9-20-5-1-2-6-21(20)16-22;1-16(2)12-22(29)25-20-8-6-18(7-9-20)14-21-24-15-19(13-17(3)28)23(26-21)27-10-4-5-11-27;27-20(12-16-3-4-16)24-18-7-5-15(6-8-18)11-19-23-14-17(13-21(28)29)22(25-19)26-9-1-2-10-26/h1-2,5-12,16,18H,3-4,13-15,17H2,(H,30,35)(H,33,34);6-9,15-16H,4-5,10-14H2,1-3H3,(H,25,29);5-8,14,16H,1-4,9-13H2,(H,24,27)(H,28,29)
InChIKeyKDTYJORIPIWRAC-UHFFFAOYSA-N
XLogP11.52
TPSA266.03 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.53
LogP ≤ 511.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (CID 159105095) is 2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is CC(=O)Cc1cnc(Cc2ccc(NC(=O)CC(C)C)cc2)nc1N1CCCC1.O=C(O)Cc1cnc(Cc2ccc(NC(=O)CC3CC3)cc2)nc1N1CCCC1.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1.
What is the InChIKey of 2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The InChIKey is KDTYJORIPIWRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3.C23H30N4O2.C22H26N4O3/c33-26(34)17-23-18-29-25(31-27(23)32-13-3-4-14-32)15-19-7-11-24(12-8-19)30-28(35)22-10-9-20-5-1-2-6-21(20)16-22;1-16(2)12-22(29)25-20-8-6-18(7-9-20)14-21-24-15-19(13-17(3)28)23(26-21)27-10-4-5-11-27;27-20(12-16-3-4-16)24-18-7-5-15(6-8-18)11-19-23-14-17(13-21(28)29)22(25-19)26-9-1-2-10-26/h1-2,5-12,16,18H,3-4,13-15,17H2,(H,30,35)(H,33,34);6-9,15-16H,4-5,10-14H2,1-3H3,(H,25,29);5-8,14,16H,1-4,9-13H2,(H,24,27)(H,28,29).
What are the key properties of 2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid has a molecular weight of 1255.53 g/mol, XLogP of 11.52, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2-cyclopropylacetyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;3-methyl-N-[4-[[5-(2-oxopropyl)-4-pyrrolidin-1-ylpyrimidin-2-yl]methyl]phenyl]butanamide;2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 159105095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).