(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C28H36N6O7 — CID 12001028

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CN3CCOCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N6O7/c1-2-41-28(39)34-12-10-33(11-13-34)27(38)22(8-9-24(35)36)31-26(37)23-18-21(19-32-14-16-40-17-15-32)29-25(30-23)20-6-4-3-5-7-20/h3-7,18,22H,2,8-17,19H2,1H3,(H,31,37)(H,35,36)/t22-/m0/s1
InChIKeyZBFVRVHQEDRTSZ-QFIPXVFZSA-N
MW568.63 g/mol
LogP1.24
Rot. Bonds10

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 12001028) has the molecular formula C28H36N6O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID12001028
Molecular FormulaC28H36N6O7
Molecular Weight568.63 g/mol
Exact Mass568.26
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CN3CCOCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N6O7/c1-2-41-28(39)34-12-10-33(11-13-34)27(38)22(8-9-24(35)36)31-26(37)23-18-21(19-32-14-16-40-17-15-32)29-25(30-23)20-6-4-3-5-7-20/h3-7,18,22H,2,8-17,19H2,1H3,(H,31,37)(H,35,36)/t22-/m0/s1
InChIKeyZBFVRVHQEDRTSZ-QFIPXVFZSA-N
XLogP1.24
TPSA154.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 12001028) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CN3CCOCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is ZBFVRVHQEDRTSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36N6O7/c1-2-41-28(39)34-12-10-33(11-13-34)27(38)22(8-9-24(35)36)31-26(37)23-18-21(19-32-14-16-40-17-15-32)29-25(30-23)20-6-4-3-5-7-20/h3-7,18,22H,2,8-17,19H2,1H3,(H,31,37)(H,35,36)/t22-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 568.63 g/mol, XLogP of 1.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 12001028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).