(4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C36H53N7O6 — CID 45485931

IUPAC(4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN(CC)CC)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H53N7O6/c1-4-7-11-24-49-36(48)43-22-20-42(21-23-43)35(47)29(14-15-32(44)45)38-34(46)30-25-31(39-33(37-30)28-12-9-8-10-13-28)41-18-16-27(17-19-41)26-40(5-2)6-3/h8-10,12-13,25,27,29H,4-7,11,14-24,26H2,1-3H3,(H,38,46)(H,44,45)/t29-/m0/s1
InChIKeyFROMLTZQUDUXPE-LJAQVGFWSA-N
MW679.86 g/mol
LogP4.14
Rot. Bonds16

About (4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45485931) has the molecular formula C36H53N7O6 and a molecular weight of 679.86 g/mol. Its IUPAC name is (4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID45485931
Molecular FormulaC36H53N7O6
Molecular Weight679.86 g/mol
Exact Mass679.41
IUPAC Name(4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN(CC)CC)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H53N7O6/c1-4-7-11-24-49-36(48)43-22-20-42(21-23-43)35(47)29(14-15-32(44)45)38-34(46)30-25-31(39-33(37-30)28-12-9-8-10-13-28)41-18-16-27(17-19-41)26-40(5-2)6-3/h8-10,12-13,25,27,29H,4-7,11,14-24,26H2,1-3H3,(H,38,46)(H,44,45)/t29-/m0/s1
InChIKeyFROMLTZQUDUXPE-LJAQVGFWSA-N
XLogP4.14
TPSA148.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.86
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45485931) is (4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN(CC)CC)CC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is FROMLTZQUDUXPE-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H53N7O6/c1-4-7-11-24-49-36(48)43-22-20-42(21-23-43)35(47)29(14-15-32(44)45)38-34(46)30-25-31(39-33(37-30)28-12-9-8-10-13-28)41-18-16-27(17-19-41)26-40(5-2)6-3/h8-10,12-13,25,27,29H,4-7,11,14-24,26H2,1-3H3,(H,38,46)(H,44,45)/t29-/m0/s1.
What are the key properties of (4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 679.86 g/mol, XLogP of 4.14, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[6-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45485931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).