ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate

C33H33N5O5 — CID 58702162

IUPACethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(C(=O)N(C(=O)c2ccc3ccccc3c2)c2ccnc(N[C@@H](C)c3ccccc3)n2)CC1
InChIInChI=1S/C33H33N5O5/c1-3-43-32(42)31(41)37-19-16-25(17-20-37)29(39)38(30(40)27-14-13-24-11-7-8-12-26(24)21-27)28-15-18-34-33(36-28)35-22(2)23-9-5-4-6-10-23/h4-15,18,21-22,25H,3,16-17,19-20H2,1-2H3,(H,34,35,36)/t22-/m0/s1
InChIKeyUURAQNLFVKYWKX-QFIPXVFZSA-N
MW579.66 g/mol
LogP4.78
Rot. Bonds7

About ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate

ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate (PubChem CID 58702162) has the molecular formula C33H33N5O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate
PubChem CID58702162
Molecular FormulaC33H33N5O5
Molecular Weight579.66 g/mol
Exact Mass579.25
IUPAC Nameethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(C(=O)N(C(=O)c2ccc3ccccc3c2)c2ccnc(N[C@@H](C)c3ccccc3)n2)CC1
InChIInChI=1S/C33H33N5O5/c1-3-43-32(42)31(41)37-19-16-25(17-20-37)29(39)38(30(40)27-14-13-24-11-7-8-12-26(24)21-27)28-15-18-34-33(36-28)35-22(2)23-9-5-4-6-10-23/h4-15,18,21-22,25H,3,16-17,19-20H2,1-2H3,(H,34,35,36)/t22-/m0/s1
InChIKeyUURAQNLFVKYWKX-QFIPXVFZSA-N
XLogP4.78
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.66
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate (CID 58702162) is ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(C(=O)N(C(=O)c2ccc3ccccc3c2)c2ccnc(N[C@@H](C)c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate?
The InChIKey is UURAQNLFVKYWKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H33N5O5/c1-3-43-32(42)31(41)37-19-16-25(17-20-37)29(39)38(30(40)27-14-13-24-11-7-8-12-26(24)21-27)28-15-18-34-33(36-28)35-22(2)23-9-5-4-6-10-23/h4-15,18,21-22,25H,3,16-17,19-20H2,1-2H3,(H,34,35,36)/t22-/m0/s1.
What are the key properties of ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate?
ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate has a molecular weight of 579.66 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 58702162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).