(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C28H36N6O7 — CID 59534140

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N6O7/c1-3-41-28(39)33-15-13-32(14-16-33)27(38)21(9-10-24(35)36)30-26(37)22-17-23(34-12-11-20(18-34)40-2)31-25(29-22)19-7-5-4-6-8-19/h4-8,17,20-21H,3,9-16,18H2,1-2H3,(H,30,37)(H,35,36)/t20-,21-/m0/s1
InChIKeyIUIXGHGKGHGXST-SFTDATJTSA-N
MW568.63 g/mol
LogP1.63
Rot. Bonds10

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 59534140) 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-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID59534140
Molecular FormulaC28H36N6O7
Molecular Weight568.63 g/mol
Exact Mass568.26
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N6O7/c1-3-41-28(39)33-15-13-32(14-16-33)27(38)21(9-10-24(35)36)30-26(37)22-17-23(34-12-11-20(18-34)40-2)31-25(29-22)19-7-5-4-6-8-19/h4-8,17,20-21H,3,9-16,18H2,1-2H3,(H,30,37)(H,35,36)/t20-,21-/m0/s1
InChIKeyIUIXGHGKGHGXST-SFTDATJTSA-N
XLogP1.63
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 ≤ 51.63
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-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 59534140) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is IUIXGHGKGHGXST-SFTDATJTSA-N. The full InChI is InChI=1S/C28H36N6O7/c1-3-41-28(39)33-15-13-32(14-16-33)27(38)21(9-10-24(35)36)30-26(37)22-17-23(34-12-11-20(18-34)40-2)31-25(29-22)19-7-5-4-6-8-19/h4-8,17,20-21H,3,9-16,18H2,1-2H3,(H,30,37)(H,35,36)/t20-,21-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 568.63 g/mol, XLogP of 1.63, 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-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59534140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).