2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C32H33N5O4 — CID 11478415

IUPAC2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)ncc1CC(=O)O
InChIInChI=1S/C32H33N5O4/c1-37(20-29(38)34-26-8-4-5-9-26)31-25(18-30(39)40)19-33-28(36-31)16-21-10-14-27(15-11-21)35-32(41)24-13-12-22-6-2-3-7-23(22)17-24/h2-3,6-7,10-15,17,19,26H,4-5,8-9,16,18,20H2,1H3,(H,34,38)(H,35,41)(H,39,40)
InChIKeyFZZZSCVAJSHOTP-UHFFFAOYSA-N
MW551.65 g/mol
LogP4.59
Rot. Bonds10

About 2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 11478415) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID11478415
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
IUPAC Name2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)ncc1CC(=O)O
InChIInChI=1S/C32H33N5O4/c1-37(20-29(38)34-26-8-4-5-9-26)31-25(18-30(39)40)19-33-28(36-31)16-21-10-14-27(15-11-21)35-32(41)24-13-12-22-6-2-3-7-23(22)17-24/h2-3,6-7,10-15,17,19,26H,4-5,8-9,16,18,20H2,1H3,(H,34,38)(H,35,41)(H,39,40)
InChIKeyFZZZSCVAJSHOTP-UHFFFAOYSA-N
XLogP4.59
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 11478415) is 2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)ncc1CC(=O)O.
What is the InChIKey of 2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is FZZZSCVAJSHOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-37(20-29(38)34-26-8-4-5-9-26)31-25(18-30(39)40)19-33-28(36-31)16-21-10-14-27(15-11-21)35-32(41)24-13-12-22-6-2-3-7-23(22)17-24/h2-3,6-7,10-15,17,19,26H,4-5,8-9,16,18,20H2,1H3,(H,34,38)(H,35,41)(H,39,40).
What are the key properties of 2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 551.65 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11478415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).